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133950-47-7 molecular structure
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N-{1-[(1-{[1-({5-amino-1-[(1-{[1-({5-amino-1-[(1-{[2-carbamoyl-1-({1-[(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)-2-methylpropyl]carbamoyl}-2-phenylethyl)carbamoyl]-2-hydroxyethyl}carbamoyl)ethyl]carbamoyl}-2-methylbutyl)carbamoyl]pentyl}carbamoyl)-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-4-carbamimidamidobutyl)carbamoyl]pentyl}carbamoyl)-4-carbamimidamidobutyl]carbamoyl}-2-hydroxypropyl)carbamoyl]-2-methylbutyl}-2-{2-[2-(2-{[1-(2-amino-3-hydroxypropanoyl)pyrrolidin-2-yl]formamido}propanamido)-3-carbamoylpropanamido]propanamido}pentanediamide

ChemBase ID: 132152
Molecular Formular: C103H175N35O27S
Molecular Mass: 2367.7749
Monoisotopic Mass: 2366.31173652
SMILES and InChIs

SMILES:
CCC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)O)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(CC(=O)N)NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(CO)N
Canonical SMILES:
NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CCSC)CC(C)C)C(C)C)Cc1ccccc1)CO)CC(=O)N)C(CC)C)CCCCN)Cc1[nH]cnc1)CCCNC(=N)N)NC(=O)C(NC(=O)C(C(O)C)NC(=O)C(C(CC)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(CO)N)C)CC(=O)N)C)CCC(=O)N)CCCNC(=N)N
InChI:
InChI=1S/C103H175N35O27S/c1-13-53(7)79(98(162)132-71(45-76(109)144)93(157)133-72(49-140)95(159)130-68(42-58-25-16-15-17-26-58)94(158)134-78(52(5)6)97(161)118-47-77(145)122-67(41-51(3)4)91(155)123-61(82(110)146)34-40-166-12)135-88(152)63(28-19-21-36-105)127-92(156)69(43-59-46-115-50-119-59)131-87(151)64(29-22-37-116-102(111)112)126-85(149)62(27-18-20-35-104)125-86(150)65(30-23-38-117-103(113)114)128-100(164)81(57(11)141)137-99(163)80(54(8)14-2)136-89(153)66(32-33-74(107)142)124-83(147)55(9)120-90(154)70(44-75(108)143)129-84(148)56(10)121-96(160)73-31-24-39-138(73)101(165)60(106)48-139/h15-17,25-26,46,50-57,60-73,78-81,139-141H,13-14,18-24,27-45,47-49,104-106H2,1-12H3,(H2,107,142)(H2,108,143)(H2,109,144)(H2,110,146)(H,115,119)(H,118,161)(H,120,154)(H,121,160)(H,122,145)(H,123,155)(H,124,147)(H,125,150)(H,126,149)(H,127,156)(H,128,164)(H,129,148)(H,130,159)(H,131,151)(H,132,162)(H,133,157)(H,134,158)(H,135,152)(H,136,153)(H,137,163)(H4,111,112,116)(H4,113,114,117)
InChIKey:
VXMDZQYTUMGZBS-UHFFFAOYSA-N

Cite this record

CBID:132152 http://www.chembase.cn/molecule-132152.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{1-[(1-{[1-({5-amino-1-[(1-{[1-({5-amino-1-[(1-{[2-carbamoyl-1-({1-[(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)-2-methylpropyl]carbamoyl}-2-phenylethyl)carbamoyl]-2-hydroxyethyl}carbamoyl)ethyl]carbamoyl}-2-methylbutyl)carbamoyl]pentyl}carbamoyl)-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-4-carbamimidamidobutyl)carbamoyl]pentyl}carbamoyl)-4-carbamimidamidobutyl]carbamoyl}-2-hydroxypropyl)carbamoyl]-2-methylbutyl}-2-{2-[2-(2-{[1-(2-amino-3-hydroxypropanoyl)pyrrolidin-2-yl]formamido}propanamido)-3-carbamoylpropanamido]propanamido}pentanediamide
IUPAC Traditional name
N-{1-[(1-{[1-({5-amino-1-[(1-{[1-({5-amino-1-[(1-{[2-carbamoyl-1-({1-[(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)-2-methylpropyl]carbamoyl}-2-phenylethyl)carbamoyl]-2-hydroxyethyl}carbamoyl)ethyl]carbamoyl}-2-methylbutyl)carbamoyl]pentyl}carbamoyl)-2-(3H-imidazol-4-yl)ethyl]carbamoyl}-4-carbamimidamidobutyl)carbamoyl]pentyl}carbamoyl)-4-carbamimidamidobutyl]carbamoyl}-2-hydroxypropyl)carbamoyl]-2-methylbutyl}-2-{2-[2-(2-{[1-(2-amino-3-hydroxypropanoyl)pyrrolidin-2-yl]formamido}propanamido)-3-carbamoylpropanamido]propanamido}pentanediamide
Synonyms
Ser-Pro-Ala-Asn-Ala-Gln-Ile-Thr-Arg-Lys-Arg-His-Lys-Ile-Asn-Ser-Phe-Val-Gly-Leu-Met-NH2
Carassin
CAS Number
133950-47-7
MDL Number
MFCD00133157
PubChem SID
162226429
24892463
PubChem CID
16132440

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
C2055 external link Add to cart Please log in.
Data Source Data ID
PubChem 16132440 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 37  H Donor 36 
LogD (pH = 5.5) -28.344013  LogD (pH = 7.4) -25.406357 
Log P -14.935528  Molar Refractivity 619.4482 cm3
Polarizability 234.4296 Å3 Polar Surface Area 1036.8 Å2
Rotatable Bonds 80  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
Compostion
Peptide content, ~65% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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