CAS 72252-90-5|methyl 3-{[1-({1-[2-({2-methyl-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]propyl}carbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl}carbamoyl)ethyl]carbamoyl}propanoate|MeOSuc-Ala-Ala-Pro-...

General Information

Structure

Molecular Formula

C₃₁H₄₁N₅O₉

Molecular Mass

627.68534

Exact Mass

627.29042792

Charge

InChI

InChI=1S/C31H41N5O9/c1-16(2)27(30(42)34-20-9-10-21-17(3)14-26(39)45-23(21)15-20)35-29(41)22-8-7-13-36(22)31(43)19(5)33-28(40)18(4)32-24(37)11-12-25(38)44-6/h9-10,14-16,18-19,22,27H,7-8,11-13H2,1-6H3,(H,32,37)(H,33,40)(H,34,42)(H,35,41)

InChIKey

CMEUDEVBFFPSEI-UHFFFAOYSA-N

Canonic Smiles

COC(=O)CCC(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C)C(C)C)C)C

Isomeric Smiles

COC(=O)CCC(=O)NC(C)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)Nc1cc2c(cc1)c(C)cc(=O)o2

Calculated Properties

JChem

Acid pKa

11.835903

H Acceptors

H Donor

LogD (pH = 5.5)

0.305306

LogD (pH = 7.4)

0.30529204

Log P

0.3053062

Molar Refractivity

162.2303

Polarizability

62.444286

Polar Surface Area

189.31

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

methyl 3-{[1-({1-[2-({2-methyl-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]propyl}carbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl}carbamoyl)ethyl]carbamoyl}propanoate

Synonyms

MeOSuc-Ala-Ala-Pro-Val-AMCELASTASE SUBSTRATE VN-Methoxysuccinyl-Ala-Ala-Pro-Val-7-amido-4-methylcoumarin

IUPAC Traditional name

methyl 3-{[1-({1-[2-({2-methyl-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]propyl}carbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl}carbamoyl)ethyl]carbamoyl}propanoate

Names and Identifiers

Registration numbers

CAS Number

PubChem SID

MDL Number

PubChem CID

Registration numbers

Properties