(2S)-2-[(2R)-2-[(4S)-4-[(2R)-2-[(4S)-4-[(2R)-2-[(4S)-4-amino-4-carboxybutanamido]-3-sulfanylpropanamido]-4-carboxybutanamido]-3-sulfanylpropanamido]-4-carboxybutanamido]-3-sulfanylpropanamido]-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-sulfanylethyl]carbamoyl}butanoic acid

• ChemBase ID: 106533
• Molecular Formular: C34H53N9O18S4
• Molecular Mass: 1004.09412
• Monoisotopic Mass: 1003.2391399
• SMILES: N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
• Canonical SMILES: SC[C@@H](C(=O)N[C@H](C(=O)O)CCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)N[C@H](C(=O)NCC(=O)O)CS)CS)NC(=O)CC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)O)N)CS
• InChI: InChI=1S/C34H53N9O18S4/c35-14(31(54)55)1-5-22(44)38-19(11-63)28(51)41-16(33(58)59)3-7-24(46)40-21(13-65)30(53)43-17(34(60)61)4-8-25(47)39-20(12-64)29(52)42-15(32(56)57)2-6-23(45)37-18(10-62)27(50)36-9-26(48)49/h14-21,62-65H,1-13,35H2,(H,36,50)(H,37,45)(H,38,44)(H,39,47)(H,40,46)(H,41,51)(H,42,52)(H,43,53)(H,48,49)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/t14-,15-,16-,17-,18-,19-,20-,21-/m0/s1
• InChIKey: RXJVIYXWFHKGJE-QKSWPAOXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2R)-2-[(4S)-4-[(2R)-2-[(4S)-4-[(2R)-2-[(4S)-4-amino-4-carboxybutanamido]-3-sulfanylpropanamido]-4-carboxybutanamido]-3-sulfanylpropanamido]-4-carboxybutanamido]-3-sulfanylpropanamido]-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-sulfanylethyl]carbamoyl}butanoic acid
• IUPAC Traditional name: (2S)-2-[(2R)-2-[(4S)-4-[(2R)-2-[(4S)-4-[(2R)-2-[(4S)-4-amino-4-carboxybutanamido]-3-sulfanylpropanamido]-4-carboxybutanamido]-3-sulfanylpropanamido]-4-carboxybutanamido]-3-sulfanylpropanamido]-4-{[(1R)-1-(carboxymethylcarbamoyl)-2-sulfanylethyl]carbamoyl}butanoic acid
• Synonyms: PC 4

Database IDs

• PubChem SID: 162105513
• PubChem CID: 14704026

CALCULATED PROPERTIES

• Acid pKa: 1.9115053
• H Acceptors: 19
• H Donor: 18
• LogD (pH = 5.5): -16.219404
• LogD (pH = 7.4): -22.19745
• Log P: -9.143105
• Molar Refractivity: 228.4494 cm^3
• Polarizability: 90.2237 Å^3
• Polar Surface Area: 445.32 Å^2
• Rotatable Bonds: 33
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 03FUR04

PC 4