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167114-91-2 molecular structure
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(2S)-2-[(2S)-2-[(2S)-2-[(2S,5S)-5-[(2S)-2-[(2R)-2-[(3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2,6-diaminohexanamido]hexanamido]propanamido]-4-carboxybutanamido]-5-carbamimidamidopentanamido]-6-carbamimidamido-2-oxohexyl]-4-carbamoylbutanamido]-4-carboxybutanamido]-4-oxo-2-(propan-2-yl)hexanamido]-3-carboxypropanamido]propanamido]-4-methylpentanoic acid

ChemBase ID: 155276
Molecular Formular: C65H114N20O21
Molecular Mass: 1511.72206
Monoisotopic Mass: 1510.84674077
SMILES and InChIs

SMILES:
C[C@@H](C(=O)C[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)N)CC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)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)C[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)C[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)C)CC(=O)O)C(C)C)C)CCC(=O)O)CCC(=O)N)CCCNC(=N)N)CCCNC(=N)N)CCC(=O)O)C)NC(=O)[C@H](CCCCN)N
InChI:
InChI=1S/C65H114N20O21/c1-32(2)28-46(63(105)106)85-54(96)36(7)78-62(104)45(31-52(93)94)84-56(98)38(33(3)4)30-47(86)34(5)76-59(101)43(19-22-50(89)90)81-55(97)37(18-21-49(69)88)29-48(87)40(16-12-26-74-64(70)71)79-60(102)42(17-13-27-75-65(72)73)83-61(103)44(20-23-51(91)92)80-53(95)35(6)77-58(100)41(15-9-11-25-67)82-57(99)39(68)14-8-10-24-66/h32-46H,8-31,66-68H2,1-7H3,(H2,69,88)(H,76,101)(H,77,100)(H,78,104)(H,79,102)(H,80,95)(H,81,97)(H,82,99)(H,83,103)(H,84,98)(H,85,96)(H,89,90)(H,91,92)(H,93,94)(H,105,106)(H4,70,71,74)(H4,72,73,75)/t34-,35-,36-,37+,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
InChIKey:
COEHZSYVSXUBHI-CYZNULJVSA-N

Cite this record

CBID:155276 http://www.chembase.cn/molecule-155276.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-[(2S)-2-[(2S)-2-[(2S,5S)-5-[(2S)-2-[(2R)-2-[(3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2,6-diaminohexanamido]hexanamido]propanamido]-4-carboxybutanamido]-5-carbamimidamidopentanamido]-6-carbamimidamido-2-oxohexyl]-4-carbamoylbutanamido]-4-carboxybutanamido]-4-oxo-2-(propan-2-yl)hexanamido]-3-carboxypropanamido]propanamido]-4-methylpentanoic acid
IUPAC Traditional name
(2S)-2-[(2S)-2-[(2S)-2-[(2S,5S)-5-[(2S)-2-[(2R)-2-[(3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2,6-diaminohexanamido]hexanamido]propanamido]-4-carboxybutanamido]-5-carbamimidamidopentanamido]-6-carbamimidamido-2-oxohexyl]-4-carbamoylbutanamido]-4-carboxybutanamido]-2-isopropyl-4-oxohexanamido]-3-carboxypropanamido]propanamido]-4-methylpentanoic acid
Synonyms
AIP
[Ala9]-Autocamtide 2
Autocamtide 2-related inhibitory peptide
CAS Number
167114-91-2
PubChem SID
162249414
PubChem CID
71312113

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A4308 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312113 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0385745  H Acceptors 30 
H Donor 24  LogD (pH = 5.5) -15.068698 
LogD (pH = 7.4) -15.050109  Log P -15.0497055 
Molar Refractivity 396.1141 cm3 Polarizability 147.18306 Å3
Polar Surface Area 719.29 Å2 Rotatable Bonds 57 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
H2O: soluble expand Show data source
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, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Gene Information
human ... CAMK2A(815), CAMK2B(816), CAMK2D(817)mouse ... CAMK2A(12322), CAMK2B(12323), CAMK2D(108058)rat ... CAMK2A(25400), CAMK2B(24245), CAMK2D(24246) expand Show data source
Purity
≥97% (HPLC) expand Show data source
Compostion
Peptide content, ≥70% expand Show data source
Empirical Formula (Hill Notation)
C64H116N22O19 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A4308 external link
Amino Acid Sequence
Lys-Lys-Ala-Leu-Arg-Arg-Gln-Glu-Ala-Val-Asp-Ala-Leu
Biochem/physiol Actions
Potent inhibitor of calmodulin-depentent protein kinase II.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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