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MFCD00214599 molecular structure
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(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-5-amino-1-[({[(1S)-1-carboxyethyl]carbamoyl}methyl)carbamoyl]pentyl]carbamoyl}-3-methylbutyl]carbamoyl}pentyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}ethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-phenylethyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-carboxyethyl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-3-(1H-imidazol-4-yl)propanamido]-5-carbamimidamidopentanamido]-4-carbamoylbutanamido]butanoic acid

ChemBase ID: 131116
Molecular Formular: C111H191N39O29S2
Molecular Mass: 2600.07814
Monoisotopic Mass: 2598.41113329
SMILES and InChIs

SMILES:
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCSC)N
Canonical SMILES:
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)O)C)CCCCN)CC(C)C)CCCCN)CCCNC(=N)N)CCCNC(=N)N)C)CC(=O)N)Cc1ccccc1)CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCSC)N)Cc1nc[nH]c1)CCCNC(=N)N)CCC(=O)N)CCC(=O)O)C)CC(=O)O)CS)CC(C)C
InChI:
InChI=1S/C111H191N39O29S2/c1-57(2)47-75(101(171)135-66(27-14-18-39-112)91(161)129-54-84(153)131-62(9)108(178)179)144-97(167)68(29-16-20-41-114)137-95(165)71(32-23-44-127-110(121)122)138-94(164)70(31-22-43-126-109(119)120)134-88(158)60(7)133-100(170)79(51-83(118)152)147-103(173)77(49-63-25-12-11-13-26-63)146-98(168)69(30-17-21-42-115)136-93(163)67(28-15-19-40-113)139-102(172)76(48-58(3)4)145-106(176)81(55-180)149-105(175)80(52-86(156)157)148-107(177)87(59(5)6)150-89(159)61(8)132-92(162)74(35-37-85(154)155)142-99(169)73(34-36-82(117)151)141-96(166)72(33-24-45-128-111(123)124)140-104(174)78(50-64-53-125-56-130-64)143-90(160)65(116)38-46-181-10/h11-13,25-26,53,56-62,65-81,87,180H,14-24,27-52,54-55,112-116H2,1-10H3,(H2,117,151)(H2,118,152)(H,125,130)(H,129,161)(H,131,153)(H,132,162)(H,133,170)(H,134,158)(H,135,171)(H,136,163)(H,137,165)(H,138,164)(H,139,172)(H,140,174)(H,141,166)(H,142,169)(H,143,160)(H,144,167)(H,145,176)(H,146,168)(H,147,173)(H,148,177)(H,149,175)(H,150,159)(H,154,155)(H,156,157)(H,178,179)(H4,119,120,126)(H4,121,122,127)(H4,123,124,128)/t60-,61-,62-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,87-/m0/s1
InChIKey:
ACDBCMZNUZVHNS-LIAXTBBGSA-N

Cite this record

CBID:131116 http://www.chembase.cn/molecule-131116.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-5-amino-1-[({[(1S)-1-carboxyethyl]carbamoyl}methyl)carbamoyl]pentyl]carbamoyl}-3-methylbutyl]carbamoyl}pentyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}ethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-phenylethyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-carboxyethyl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-3-(1H-imidazol-4-yl)propanamido]-5-carbamimidamidopentanamido]-4-carbamoylbutanamido]butanoic acid
IUPAC Traditional name
(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-5-amino-1-[({[(1S)-1-carboxyethyl]carbamoyl}methyl)carbamoyl]pentyl]carbamoyl}-3-methylbutyl]carbamoyl}pentyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}ethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-phenylethyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-carboxyethyl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-3-(1H-imidazol-4-yl)propanamido]-5-carbamimidamidopentanamido]-4-carbamoylbutanamido]butanoic acid
Synonyms
CAM Kinase II Inhibitor (281-302)
CaM Kinase II Inhibitor
Calmodulin-dependent Kinase II Inhibitor from rat
MDL Number
MFCD00214599
PubChem SID
162225394
PubChem CID
71308389

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71308389 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9959562  H Acceptors 44 
H Donor 42  LogD (pH = 5.5) -24.951408 
LogD (pH = 7.4) -24.093779  Log P -19.158978 
Molar Refractivity 688.8438 cm3 Polarizability 257.5316 Å3
Polar Surface Area 1153.66 Å2 Rotatable Bonds 94 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Apperance
lyophilized powder expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Gene Information
rat ... Camk2n1(287005), Camk2n2(59314) expand Show data source
Purity
>96% expand Show data source
≥70% expand Show data source
Recombinant
expressed in E. coli (as N-terminal histidine tagged) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C1360 external link
Biochem/physiol Actions
Calcium/calmodulin-dependent protein kinase II (CaMK II) inhibitor.
Physical form
Solution in 50 mM HEPES buffer, pH 7.5.
Sigma Aldrich - C185 external link
Substrates
Ca2+/Calmodulin kinase II substrate antagonist.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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