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113-78-0 molecular structure
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(2S)-2-{[(2S)-1-[(4R,7S,10S,13S,16S)-13-[(2S)-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}-N-(carbamoylmethyl)-4-methylpentanamide

ChemBase ID: 130458
Molecular Formular: C43H65N11O12S2
Molecular Mass: 992.1727
Monoisotopic Mass: 991.42555858
SMILES and InChIs

SMILES:
O=C(N)CNC(=O)[C@@H](NC(=O)[C@H]1N(C(=O)[C@@H]2NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CCSSC2)Cc2ccc(O)cc2)[C@@H](C)CC)CCC(=O)N)CC(=O)N)CCC1)CC(C)C
Canonical SMILES:
CC[C@@H]([C@@H]1NC(=O)[C@H](NC(=O)CCSSC[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)CC(C)C)Cc1ccc(cc1)O)C
InChI:
InChI=1S/C43H65N11O12S2/c1-5-23(4)36-42(65)49-26(12-13-32(44)56)38(61)50-29(19-33(45)57)39(62)52-30(21-68-67-16-14-35(59)48-28(40(63)53-36)18-24-8-10-25(55)11-9-24)43(66)54-15-6-7-31(54)41(64)51-27(17-22(2)3)37(60)47-20-34(46)58/h8-11,22-23,26-31,36,55H,5-7,12-21H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,47,60)(H,48,59)(H,49,65)(H,50,61)(H,51,64)(H,52,62)(H,53,63)/t23-,26-,27-,28-,29-,30-,31-,36-/m0/s1
InChIKey:
GTYWGUNQAMYZPF-QPLNMOKZSA-N

Cite this record

CBID:130458 http://www.chembase.cn/molecule-130458.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)-13-[(2S)-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}-N-(carbamoylmethyl)-4-methylpentanamide
IUPAC Traditional name
(2S)-2-{[(2S)-1-[(4R,7S,10S,13S,16S)-13-[(2S)-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}-N-(carbamoylmethyl)-4-methylpentanamide
Synonyms
Demoxytocin
CAS Number
113-78-0
PubChem SID
162224737
PubChem CID
8229
449224
ATC CODE
H01BB01
KEGG ID
D07228
MeSH Name
deaminooxytocin
Wikipedia Title
Demoxytocin

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.497635  H Acceptors 12 
H Donor 11  LogD (pH = 5.5) -3.8085804 
LogD (pH = 7.4) -3.8119667  Log P -3.8085372 
Molar Refractivity 249.0053 cm3 Polarizability 97.41033 Å3
Polar Surface Area 373.51 Å2 Rotatable Bonds 17 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

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