CAS 70967-91-8|methyl 3-[(1-{[1-(2-{[3-(methylsulfanyl)-1-[(4-nitrophenyl)carbamoyl]propyl]carbamoyl}pyrrolidin-1-yl)-1-oxopropan-2-yl]carbamoyl}ethyl)carbamoyl]propanoate|methyl 3-[(1-{[1-(2-{[3-(m...

General Information

Structure

Molecular Formula

C₂₇H₃₈N₆O₉S

Molecular Mass

622.69042

Exact Mass

622.24209783

Charge

InChI

InChI=1S/C27H38N6O9S/c1-16(28-22(34)11-12-23(35)42-3)24(36)29-17(2)27(39)32-14-5-6-21(32)26(38)31-20(13-15-43-4)25(37)30-18-7-9-19(10-8-18)33(40)41/h7-10,16-17,20-21H,5-6,11-15H2,1-4H3,(H,28,34)(H,29,36)(H,30,37)(H,31,38)

InChIKey

LUUQUDLEABXXQL-UHFFFAOYSA-N

Canonic Smiles

CSCCC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)CCC(=O)OC)C)C

Isomeric Smiles

COC(=O)CCC(=O)NC(C)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CCSC)C(=O)Nc1ccc(cc1)[N+](=O)[O-]

Calculated Properties

JChem

Acid pKa

11.672269

H Acceptors

H Donor

LogD (pH = 5.5)

-0.10028514

LogD (pH = 7.4)

-0.100305565

Log P

-0.10028486

Molar Refractivity

157.8755

Polarizability

60.23216

Polar Surface Area

208.83

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-{[3-(methylsulfanyl)-1-[(4-nitrophenyl)carbamoyl]propyl]carbamoyl}pyrrolidin-1-yl)-1-oxopropan-2-yl]carbamoyl}ethyl)carbamoyl]propanoate

IUPAC Traditional name

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

Synonyms

N-METHOXYSUCCINYL-ALA-ALA-PRO-MET p-NITROANILIDEN-Methoxysuccinyl-Ala-Ala-Pro-Met p-nitroanilide

Names and Identifiers

Registration numbers

CAS Number

PubChem CID

PubChem SID

MDL Number