CAS 114056-25-6|N-(4-carbamimidamido-1-{[1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl)-2-{3-hydroxy-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido}-4-methylpentanamide|PyroGLU-SER-LEU-ARG-TRP ...

General Information

Structure

Molecular Formula

C₃₁H₄₆N₁₀O₇

Molecular Mass

670.75974

Exact Mass

670.35509386

Charge

InChI

InChI=1S/C31H46N10O7/c1-16(2)12-23(40-30(48)24(15-42)41-28(46)21-9-10-25(43)37-21)29(47)38-20(8-5-11-35-31(33)34)27(45)39-22(26(32)44)13-17-14-36-19-7-4-3-6-18(17)19/h3-4,6-7,14,16,20-24,36,42H,5,8-13,15H2,1-2H3,(H2,32,44)(H,37,43)(H,38,47)(H,39,45)(H,40,48)(H,41,46)(H4,33,34,35)

InChIKey

XORALSSAZDWAKT-UHFFFAOYSA-N

Canonic Smiles

OCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)Cc1c[nH]c2c1cccc2)CCCNC(=N)N)CC(C)C)NC(=O)C1CCC(=O)N1

Isomeric Smiles

CC(C)CC(NC(=O)C(CO)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N

Calculated Properties

JChem

Acid pKa

10.914807

H Acceptors

H Donor

LogD (pH = 5.5)

-5.2058406

LogD (pH = 7.4)

-5.1860485

Log P

-3.3269868

Molar Refractivity

183.4482

Polarizability

68.14625

Polar Surface Area

286.51

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

N-(4-carbamimidamido-1-{[1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl)-2-{3-hydroxy-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido}-4-methylpentanamide

Synonyms

PyroGLU-SER-LEU-ARG-TRP AMIDEpGlu-Ser-Leu-Arg-Trp-NH2Antho-RW amide I

IUPAC name

N-(4-carbamimidamido-1-{[1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl)-2-{3-hydroxy-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido}-4-methylpentanamide

Names and Identifiers

Registration numbers

CAS Number

PubChem SID

MDL Number

PubChem CID

Registration numbers

Properties