CAS 70375-24-5|Boc-Val-Pro-Arg-7-amido-4-methylcoumarin hydrochloride|tert-butyl N-{1-[2-({4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl}carbamoyl)pyrrolidin-1-yl]-3-methyl-1-...

General Information

Structure

Molecular Formula

C₃₁H₄₆ClN₇O₇

Molecular Mass

664.19264

Exact Mass

663.31472453

Charge

InChI

InChI=1S/C31H45N7O7.ClH/c1-17(2)25(37-30(43)45-31(4,5)6)28(42)38-14-8-10-22(38)27(41)36-21(9-7-13-34-29(32)33)26(40)35-19-11-12-20-18(3)15-24(39)44-23(20)16-19;/h11-12,15-17,21-22,25H,7-10,13-14H2,1-6H3,(H,35,40)(H,36,41)(H,37,43)(H4,32,33,34);1H

InChIKey

ROQGJTZGLVLVIN-UHFFFAOYSA-N

Canonic Smiles

NC(=N)NCCCC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C)NC(=O)C1CCCN1C(=O)C(C(C)C)NC(=O)OC(C)(C)C.Cl

Isomeric Smiles

Cc1cc(=O)oc2c1ccc(c2)NC(=O)C(CCCNC(=N)N)NC(=O)C1CCCN1C(=O)C(C(C)C)NC(=O)OC(C)(C)C.Cl

Calculated Properties

JChem

Acid pKa

12.230195

H Acceptors

H Donor

LogD (pH = 5.5)

-0.7813205

LogD (pH = 7.4)

-0.7766896

Log P

1.2439988

Molar Refractivity

178.1255

Polarizability

64.10391

Polar Surface Area

205.04

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

Boc-Val-Pro-Arg-7-amido-4-methylcoumarin hydrochloride

IUPAC name

tert-butyl N-{1-[2-({4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl}carbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate hydrochloride

IUPAC Traditional name

tert-butyl N-{1-[2-({4-carbamimidamido-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]butyl}carbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate hydrochloride

Names and Identifiers

Registration numbers

PubChem SID

MDL Number

CAS Number

PubChem CID

Registration numbers

Properties