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67269-08-3 molecular structure
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2-({1-[13-benzyl-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-methoxyphenyl)methyl]-20,20-dimethyl-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: 103822
Molecular Formular: C49H70N14O12S2
Molecular Mass: 1111.2967
Monoisotopic Mass: 1110.47390575
SMILES and InChIs

SMILES:
COc1ccc(CC2NC(=O)CC(C)(C)SSCC(NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(Cc3ccccc3)NC2=O)C(=O)N2CCCC2C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)N)cc1
Canonical SMILES:
COc1ccc(cc1)CC1NC(=O)CC(C)(C)SSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)Cc1ccccc1)CCC(=O)N)CC(=O)N)C(=O)N1CCCC1C(=O)NC(C(=O)NCC(=O)N)CCCNC(=N)N
InChI:
InChI=1S/C49H70N14O12S2/c1-49(2)24-40(67)57-32(22-28-13-15-29(75-3)16-14-28)43(70)60-33(21-27-9-5-4-6-10-27)44(71)58-31(17-18-37(50)64)42(69)61-34(23-38(51)65)45(72)62-35(26-76-77-49)47(74)63-20-8-12-36(63)46(73)59-30(11-7-19-55-48(53)54)41(68)56-25-39(52)66/h4-6,9-10,13-16,30-36H,7-8,11-12,17-26H2,1-3H3,(H2,50,64)(H2,51,65)(H2,52,66)(H,56,68)(H,57,67)(H,58,71)(H,59,73)(H,60,70)(H,61,69)(H,62,72)(H4,53,54,55)
InChIKey:
HNOGCDKPALYUIG-UHFFFAOYSA-N

Cite this record

CBID:103822 http://www.chembase.cn/molecule-103822.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-({1-[13-benzyl-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-methoxyphenyl)methyl]-20,20-dimethyl-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
2-({1-[13-benzyl-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-methoxyphenyl)methyl]-20,20-dimethyl-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
[deamino-Pen1, O-Me-Tyr2, Arg8]-Vasopressin
3-Mercapto-3-methylbutyryl-Tyr[O-Methyl]-Phe-Gln-Asn-Cys-Pro-Arg-Gly-NH2
[Deamino-Pen1,O-Me-Tyr2,Arg8]-VASOPRESSIN
CAS Number
67269-08-3
MDL Number
MFCD00076745
PubChem SID
162103284
24900721
PubChem CID
119517

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 119517 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.267652  H Acceptors 15 
H Donor 13  LogD (pH = 5.5) -7.2725616 
LogD (pH = 7.4) -7.262874  Log P -5.5173593 
Molar Refractivity 293.2636 cm3 Polarizability 110.05094 Å3
Polar Surface Area 424.41 Å2 Rotatable Bonds 20 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties 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
Gene Information
human ... AVPI1(60370)mouse ... AVPI1(69534)rat ... AVPI1(171386), LOC689723(689723) expand Show data source
Purity
≥97% (HPLC) expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02152967 external link
Contains disulfide bond between 3-mercapto group and Cys.
Sigma Aldrich - V1880 external link
Amino Acid Sequence
3-Mercapto-3-methylbutyryl-Tyr-OMet-Phe-Gln-Asn-Cys-Pro-Arg-Gly-NH2 [Disulfide Bridge: 1-6]
Biochem/physiol Actions
Potent V1 (vasopressor) antagonist with low antidiuretic activity.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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