CAS 50-57-7|Cys-Tyr-Phe-Gln-Asn-Cys-Pro-Lys-Gly-NH<sub>2</sub>|Lypressin|6-amino-2-({1-[19-amino-13-benzyl-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaox...

General Information

Structure

Molecular Formula

C₄₆H₆₅N₁₃O₁₂S₂

Molecular Mass

1056.2182

Exact Mass

1055.43170659

Charge

InChI

InChI=1S/C46H65N13O12S2/c47-17-5-4-9-29(40(65)52-22-38(51)63)54-45(70)35-10-6-18-59(35)46(71)34-24-73-72-23-28(48)39(64)55-31(20-26-11-13-27(60)14-12-26)43(68)56-32(19-25-7-2-1-3-8-25)42(67)53-30(15-16-36(49)61)41(66)57-33(21-37(50)62)44(69)58-34/h1-3,7-8,11-14,28-35,60H,4-6,9-10,15-24,47-48H2,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,65)(H,53,67)(H,54,70)(H,55,64)(H,56,68)(H,57,66)(H,58,69)

InChIKey

BJFIDCADFRDPIO-UHFFFAOYSA-N

Canonic Smiles

NCCCCC(C(=O)NCC(=O)N)NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccc(cc2)O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(=O)N)CCC(=O)N)Cc1ccccc1

Isomeric Smiles

NCCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)N1)C(=O)NCC(=O)N

Calculated Properties

JChem

Acid pKa

9.42674

H Acceptors

H Donor

LogD (pH = 5.5)

-11.048501

LogD (pH = 7.4)

-8.849341

Log P

-6.773843

Molar Refractivity

266.7724

Polarizability

104.48952

Polar Surface Area

425.55

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

Cys-Tyr-Phe-Gln-Asn-Cys-Pro-Lys-Gly-NH₂LypressinLysine Vasopressin[Lys⁸]-VASOPRESSIN

IUPAC name

6-amino-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)-N-(carbamoylmethyl)hexanamide

IUPAC Traditional name

Names and Identifiers

Registration numbers

CAS Number

EC Number

PubChem SID

PubChem CID

Registration numbers