MeOSuc-PAAPP-PNA|methyl 4-[(2S)-2-{[(1S)-1-{[(2S)-1-[(2S)-2-[(2S)-2-[(4-nitrophenyl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-4-ox...

General Information

Structure

Molecular Formula

C₃₂H₄₃N₇O₁₀

Molecular Mass

685.72472

Exact Mass

685.30714061

Charge

InChI

InChI=1S/C32H43N7O10/c1-19(33-29(43)23-7-4-16-36(23)26(40)14-15-27(41)49-3)28(42)34-20(2)31(45)38-18-6-9-25(38)32(46)37-17-5-8-24(37)30(44)35-21-10-12-22(13-11-21)39(47)48/h10-13,19-20,23-25H,4-9,14-18H2,1-3H3,(H,33,43)(H,34,42)(H,35,44)/t19-,20-,23-,24-,25-/m0/s1

InChIKey

LWRFGWSGFNMSCY-HHRCKSQXSA-N

Canonic Smiles

COC(=O)CCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)Nc1ccc(cc1)[N+](=O)[O-])C)C

Isomeric Smiles

COC(=O)CCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)Nc1ccc(cc1)[N+](=O)[O-]

Calculated Properties

JChem

Acid pKa

11.923158

H Acceptors

H Donor

LogD (pH = 5.5)

-0.74290127

LogD (pH = 7.4)

-0.74291277

Log P

-0.7429011

Molar Refractivity

173.4624

Polarizability

66.17438

Polar Surface Area

220.35

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

MeOSuc-PAAPP-PNAMeOSuc-Pro-Ala-Ala-Pro-Pro-PNAMeOSuc-Pro-Ala-Ala-Pro-Pro-paranitroanilide

IUPAC Traditional name

methyl 4-[(2S)-2-{[(1S)-1-{[(2S)-1-[(2S)-2-[(2S)-2-[(4-nitrophenyl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-4-oxobutanoate

IUPAC name

methyl 4-[(2S)-2-{[(1S)-1-{[(2S)-1-[(2S)-2-[(2S)-2-[(4-nitrophenyl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-4-oxobutanoate

Names and Identifiers

Registration numbers

PubChem CID

25108777

PubChem SID

162106018

Registration numbers

Properties

Safety Information

MSDS Link

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Product Information