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90332-81-3 molecular structure
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(2S)-2-{[(2S)-1-[(10R,13S,16S,19S,22S)-19-benzyl-13-(carbamoylmethyl)-22-[(4-ethoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-16-(propan-2-yl)-7,8-dithia-11,14,17,20,23-pentaazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamide

ChemBase ID: 153560
Molecular Formular: C51H74N12O10S2
Molecular Mass: 1079.33766
Monoisotopic Mass: 1078.50922863
SMILES and InChIs

SMILES:
CCOc1ccc(cc1)C[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](CSSC2(CCCCC2)CC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)CC(=O)N)C(C)C)Cc1ccccc1
Canonical SMILES:
CCOc1ccc(cc1)C[C@H]1NC(=O)CC2(CCCCC2)SSC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)Cc1ccccc1)C(C)C)CC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N)CCCNC(=N)N
InChI:
InChI=1S/C51H74N12O10S2/c1-4-73-33-19-17-32(18-20-33)26-35-44(67)59-36(25-31-13-7-5-8-14-31)46(69)62-42(30(2)3)48(71)60-37(27-40(52)64)45(68)61-38(29-74-75-51(28-41(65)57-35)21-9-6-10-22-51)49(72)63-24-12-16-39(63)47(70)58-34(43(53)66)15-11-23-56-50(54)55/h5,7-8,13-14,17-20,30,34-39,42H,4,6,9-12,15-16,21-29H2,1-3H3,(H2,52,64)(H2,53,66)(H,57,65)(H,58,70)(H,59,67)(H,60,71)(H,61,68)(H,62,69)(H4,54,55,56)/t34-,35-,36-,37-,38-,39-,42-/m0/s1
InChIKey:
DRLYXDZRLDZVIS-RYGIWOHNSA-N

Cite this record

CBID:153560 http://www.chembase.cn/molecule-153560.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(2S)-1-[(10R,13S,16S,19S,22S)-19-benzyl-13-(carbamoylmethyl)-22-[(4-ethoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-16-(propan-2-yl)-7,8-dithia-11,14,17,20,23-pentaazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamide
IUPAC Traditional name
(2S)-2-{[(2S)-1-[(10R,13S,16S,19S,22S)-19-benzyl-13-(carbamoylmethyl)-22-[(4-ethoxyphenyl)methyl]-16-isopropyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentaazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamide
Synonyms
(d(CH2)51, Tyr(Et)2, Val4, Arg8, des-Gly-NH29)-Vasopressin
[des-Gly9-β-Mercapto-β,β-cyclopentamethylenepropionyl1,O-Et-Tyr2,Val4,Arg8]-Vasopressin
CAS Number
90332-81-3
MDL Number
MFCD00076750
PubChem SID
162247699
PubChem CID
10418671

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
V4503 external link Add to cart Please log in.
Data Source Data ID
PubChem 10418671 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.334275  H Acceptors 13 
H Donor 11  LogD (pH = 5.5) -2.7370136 
LogD (pH = 7.4) -2.7288103  Log P -1.0262082 
Molar Refractivity 293.4385 cm3 Polarizability 110.44416 Å3
Polar Surface Area 352.22 Å2 Rotatable Bonds 17 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20 expand Show data source
Safety Statements
36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H332 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥97% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C51H74N12O10S2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - V4503 external link
Amino Acid Sequence
(1-Mercaptocyclohexyl)acetyl-Tyr(O-Ethyl)-Phe-Val-Asn-Cys-Pro-Arg-NH2 [Disulfide Bridge: 1-6]
Biochem/physiol Actions
Potent V1 (vasopressor) and V2 (antidiuretic) vasopressin receptor antagonist.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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