3-{[(1S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-5-amino-1-[(4-nitrophenyl)carbamoyl]pentyl]carbamoyl}pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}propanoic acid

• ChemBase ID: 106653
• Molecular Formular: C31H46N8O10
• Molecular Mass: 690.74454
• Monoisotopic Mass: 690.33368971
• SMILES: CC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: NCCCC[C@@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCC(=O)O)C)C)CC
• InChI: InChI=1S/C31H46N8O10/c1-4-22(36-28(44)19(3)34-27(43)18(2)33-25(40)14-15-26(41)42)31(47)38-17-7-9-24(38)30(46)37-23(8-5-6-16-32)29(45)35-20-10-12-21(13-11-20)39(48)49/h10-13,18-19,22-24H,4-9,14-17,32H2,1-3H3,(H,33,40)(H,34,43)(H,35,45)(H,36,44)(H,37,46)(H,41,42)/t18-,19-,22-,23-,24-/m0/s1
• InChIKey: NHJDSGJQHAATPB-PPMIAYNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-5-amino-1-[(4-nitrophenyl)carbamoyl]pentyl]carbamoyl}pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[(1S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-5-amino-1-[(4-nitrophenyl)carbamoyl]pentyl]carbamoyl}pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}propanoic acid
• Synonyms: Suc-Ala-Ala-Abu-Pro-Lys-PNA; Suc-AA-Abu-PK-PNA; Suc-Ala-Ala-Abu-Pro-Lys-paranitroanilide

Database IDs

• PubChem SID: 162105728
• PubChem CID: 25108800

CALCULATED PROPERTIES

• Acid pKa: 3.7904897
• H Acceptors: 11
• H Donor: 7
• LogD (pH = 5.5): -3.3130276
• LogD (pH = 7.4): -3.3068147
• Log P: -3.306547
• Molar Refractivity: 175.1513 cm^3
• Polarizability: 67.05557 Å^3
• Polar Surface Area: 274.95 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false