1-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]-3-methylbutanamido]acetamido}-3-(4-hydroxyphenyl)propanamido]-4-methylpentanoyl]pyrrolidine-2-carboxamide; acetic acid

• ChemBase ID: 206162
• Molecular Formular: C41H60N8O11
• Molecular Mass: 840.9621
• Monoisotopic Mass: 840.43815478
• SMILES: N1(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(cc2)O)N)C)C(C)C)Cc2ccc(cc2)O)CC(C)C)C(C(=O)N)CCC1.C(=O)(O)C
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCCC1C(=O)N)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)N)C)C.CC(=O)O
• InChI: InChI=1S/C39H56N8O9.C2H4O2/c1-21(2)17-30(39(56)47-16-6-7-31(47)34(41)51)45-37(54)29(19-25-10-14-27(49)15-11-25)44-32(50)20-42-38(55)33(22(3)4)46-35(52)23(5)43-36(53)28(40)18-24-8-12-26(48)13-9-24;1-2(3)4/h8-15,21-23,28-31,33,48-49H,6-7,16-20,40H2,1-5H3,(H2,41,51)(H,42,55)(H,43,53)(H,44,50)(H,45,54)(H,46,52);1H3,(H,3,4)/t23-,28-,29-,30-,31?,33-;/m0./s1
• InChIKey: HZPIIIVDZJPJEQ-UATQGKKTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]-3-methylbutanamido]acetamido}-3-(4-hydroxyphenyl)propanamido]-4-methylpentanoyl]pyrrolidine-2-carboxamide; acetic acid
• IUPAC Traditional name: 1-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]-3-methylbutanamido]acetamido}-3-(4-hydroxyphenyl)propanamido]-4-methylpentanoyl]pyrrolidine-2-carboxamide; acetic acid

Database IDs

• PubChem SID: 164262072
• PubChem CID: 52993998

CALCULATED PROPERTIES

• Acid pKa: 9.212278
• H Acceptors: 10
• H Donor: 9
• LogD (pH = 5.5): -2.2253616
• LogD (pH = 7.4): -0.5578011
• Log P: -0.26697347
• Molar Refractivity: 205.1681 cm^3
• Polarizability: 80.225624 Å^3
• Polar Surface Area: 275.38 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: CH3COOH
• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds