(3S)-3-[(2S)-2-[(2S)-4-carbamoyl-2-[(2S)-2-acetamidopropanamido]butanamido]-3-methylbutanamido]-3-[(4-nitrophenyl)carbamoyl]propanoic acid|Ac-AQVD-PNA|Ac-Ala-Gln-Val-Asp-paranitroanilide|Ac-Ala-Gln-...

General Information

Structure

Molecular Formula

C₂₅H₃₅N₇O₁₀

Molecular Mass

593.5863

Exact Mass

593.24454036

Charge

InChI

InChI=1S/C25H35N7O10/c1-12(2)21(31-23(38)17(9-10-19(26)34)29-22(37)13(3)27-14(4)33)25(40)30-18(11-20(35)36)24(39)28-15-5-7-16(8-6-15)32(41)42/h5-8,12-13,17-18,21H,9-11H2,1-4H3,(H2,26,34)(H,27,33)(H,28,39)(H,29,37)(H,30,40)(H,31,38)(H,35,36)/t13-,17-,18-,21-/m0/s1

InChIKey

KLVACHJATNEWBS-DGJUNBOTSA-N

Canonic Smiles

OC(=O)C[C@@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)C)CCC(=O)N

Isomeric Smiles

CC(C)[C@H](NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)C)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc(cc1)[N+](=O)[O-]

Calculated Properties

JChem

Acid pKa

3.705127

H Acceptors

H Donor