CAS 113866-00-5|Boc-β-benzyl-Asp-Pro-Arg-7-amido-4-methylcoumarin hydrochloride|benzyl 3-{[(tert-butoxy)carbonyl]amino}-4-[2-({4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl}c...

General Information

Structure

Molecular Formula

C₃₇H₄₇N₇O₉

Molecular Mass

733.81058

Exact Mass

733.34352612

Charge

InChI

InChI=1S/C37H47N7O9/c1-22-18-31(46)52-29-19-24(14-15-25(22)29)41-32(47)26(12-8-16-40-35(38)39)42-33(48)28-13-9-17-44(28)34(49)27(43-36(50)53-37(2,3)4)20-30(45)51-21-23-10-6-5-7-11-23/h5-7,10-11,14-15,18-19,26-28H,8-9,12-13,16-17,20-21H2,1-4H3,(H,41,47)(H,42,48)(H,43,50)(H4,38,39,40)

InChIKey

CGHJNIDVCUBKPA-UHFFFAOYSA-N

Canonic Smiles

O=C(CC(C(=O)N1CCCC1C(=O)NC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C)CCCNC(=N)N)NC(=O)OC(C)(C)C)OCc1ccccc1

Isomeric Smiles

Cc1cc(=O)oc2c1ccc(c2)NC(=O)C(CCCNC(=N)N)NC(=O)C1CCCN1C(=O)C(CC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C

Calculated Properties

JChem

Acid pKa

12.147311

H Acceptors

H Donor

LogD (pH = 5.5)

-0.44025403

LogD (pH = 7.4)

-0.4351252

Log P

1.5575322

Molar Refractivity

204.547

Polarizability

74.47437

Polar Surface Area

231.34

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

Boc-β-benzyl-Asp-Pro-Arg-7-amido-4-methylcoumarin hydrochloride

IUPAC name

benzyl 3-{[(tert-butoxy)carbonyl]amino}-4-[2-({4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl}carbamoyl)pyrrolidin-1-yl]-4-oxobutanoate

IUPAC Traditional name

benzyl 3-[(tert-butoxycarbonyl)amino]-4-[2-({4-carbamimidamido-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]butyl}carbamoyl)pyrrolidin-1-yl]-4-oxobutanoate

Names and Identifiers

Registration numbers

CAS Number

PubChem SID

MDL Number

PubChem CID

Registration numbers

Properties