2-{[(2R)-1-{2-[(2S)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetyl}pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)-4-methylpentanamide hydrochloride

• ChemBase ID: 181126
• Molecular Formular: C27H42ClN7O7
• Molecular Mass: 612.11808
• Monoisotopic Mass: 611.2834244
• SMILES: N1([C@@H](C(=O)NC(C(=O)NCC(=O)N)CC(C)C)CCC1)C(=O)CNC(=O)[C@@H](NC(=O)[C@@H](Cc1ccc(cc1)O)N)C.Cl
• Canonical SMILES: CC(CC(C(=O)NCC(=O)N)NC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@@H](NC(=O)[C@@H](Cc1ccc(cc1)O)N)C)C.Cl
• InChI: InChI=1S/C27H41N7O7.ClH/c1-15(2)11-20(26(40)30-13-22(29)36)33-27(41)21-5-4-10-34(21)23(37)14-31-24(38)16(3)32-25(39)19(28)12-17-6-8-18(35)9-7-17;/h6-9,15-16,19-21,35H,4-5,10-14,28H2,1-3H3,(H2,29,36)(H,30,40)(H,31,38)(H,32,39)(H,33,41);1H/t16-,19+,20?,21+;/m0./s1
• InChIKey: SQQMFXDAXCLLLD-BJWWGCSNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2R)-1-{2-[(2S)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetyl}pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)-4-methylpentanamide hydrochloride
• IUPAC Traditional name: 2-{[(2R)-1-{2-[(2S)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetyl}pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)-4-methylpentanamide hydrochloride

Database IDs

• PubChem SID: 164237036
• PubChem CID: 52993155

CALCULATED PROPERTIES

• Acid pKa: 9.509483
• H Acceptors: 8
• H Donor: 7
• LogD (pH = 5.5): -4.4985037
• LogD (pH = 7.4): -2.8276992
• Log P: -2.4665408
• Molar Refractivity: 147.7813 cm^3
• Polarizability: 57.795883 Å^3
• Polar Surface Area: 226.05 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HCl
• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds