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74927-14-3 molecular structure
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(2S)-2-{[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-13-[(2R)-butan-2-yl]-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl]formamido}-5-carbamimidamido-N-(carbamoylmethyl)pentanamide

ChemBase ID: 133170
Molecular Formular: C43H67N15O12S2
Molecular Mass: 1050.21538
Monoisotopic Mass: 1049.45350466
SMILES and InChIs

SMILES:
CC[C@@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)Cc1ccc(cc1)O)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N
Canonical SMILES:
CC[C@H]([C@@H]1NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCC(=O)N)CC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N)CCCNC(=N)N)C
InChI:
InChI=1S/C43H67N15O12S2/c1-3-21(2)34-41(69)53-26(12-13-31(45)60)37(65)55-28(17-32(46)61)38(66)56-29(20-72-71-19-24(44)35(63)54-27(39(67)57-34)16-22-8-10-23(59)11-9-22)42(70)58-15-5-7-30(58)40(68)52-25(6-4-14-50-43(48)49)36(64)51-18-33(47)62/h8-11,21,24-30,34,59H,3-7,12-20,44H2,1-2H3,(H2,45,60)(H2,46,61)(H2,47,62)(H,51,64)(H,52,68)(H,53,69)(H,54,63)(H,55,65)(H,56,66)(H,57,67)(H4,48,49,50)/t21-,24+,25+,26+,27+,28+,29+,30+,34+/m1/s1
InChIKey:
OXDZADMCOWPSOC-QLWWDPKZSA-N

Cite this record

CBID:133170 http://www.chembase.cn/molecule-133170.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-13-[(2R)-butan-2-yl]-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl]formamido}-5-carbamimidamido-N-(carbamoylmethyl)pentanamide
IUPAC Traditional name
(2S)-2-{[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-13-[(2R)-butan-2-yl]-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl]formamido}-5-carbamimidamido-N-(carbamoylmethyl)pentanamide
Synonyms
[Arg8]-Vasotocin acetate salt
CAS Number
74927-14-3
MDL Number
MFCD00133923
PubChem SID
24900689
162227447
PubChem CID
16220086

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 16220086 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.503763  H Acceptors 16 
H Donor 15  LogD (pH = 5.5) -11.542456 
LogD (pH = 7.4) -9.6063  Log P -7.5045376 
Molar Refractivity 271.8636 cm3 Polarizability 102.01328 Å3
Polar Surface Area 461.43 Å2 Rotatable Bonds 19 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

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PATENTS

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