CAS 37552-33-3|2-({1-[19-amino-13-benzyl-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]pyrrolid...

General Information

Structure

Molecular Formula

C₄₄H₆₁N₁₃O₁₂S₂

Molecular Mass

1028.16504

Exact Mass

1027.40040646

Charge

InChI

InChI=1S/C44H61N13O12S2/c45-26-21-70-71-22-32(42(67)57-17-5-9-33(57)41(66)52-28(43(68)69)8-4-16-50-44(48)49)56-40(65)31(20-35(47)60)55-37(62)27(14-15-34(46)59)51-38(63)30(18-23-6-2-1-3-7-23)54-39(64)29(53-36(26)61)19-24-10-12-25(58)13-11-24/h1-3,6-7,10-13,26-33,58H,4-5,8-9,14-22,45H2,(H2,46,59)(H2,47,60)(H,51,63)(H,52,66)(H,53,61)(H,54,64)(H,55,62)(H,56,65)(H,68,69)(H4,48,49,50)

InChIKey

SXYIOPJBWYQZRQ-UHFFFAOYSA-N

Canonic Smiles

NC(=O)CC1NC(=O)C(CCC(=O)N)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(cc2)O)NC(=O)C(CSSCC(NC1=O)C(=O)N1CCCC1C(=O)NC(C(=O)O)CCCNC(=N)N)N

Isomeric Smiles

c1ccc(cc1)CC1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)Cc1ccc(cc1)O)N)C(=O)N1CCCC1C(=O)NC(CCCNC(=N)N)C(=O)O)CC(=O)N)CCC(=O)N

Calculated Properties

JChem

Acid pKa

3.4151485

H Acceptors

H Donor

LogD (pH = 5.5)

-8.54344

LogD (pH = 7.4)

-6.8849783

Log P

-6.57018

Molar Refractivity

268.2603

Polarizability

100.42307

Polar Surface Area

426.54

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

[des-Gly-NH29, Arg8]-Vasopressin

IUPAC name

2-({1-[19-amino-13-benzyl-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-carbamimidamidopentanoic acid

IUPAC Traditional name

Names and Identifiers

Registration numbers

CAS Number

PubChem SID

MDL Number

PubChem CID

Registration numbers