(2S)-3-hydroxy-2-[(2S)-3-methyl-2-{[(11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-11-yl]formamido}pentanamido]butanoic acid

• ChemBase ID: 212470
• Molecular Formular: C29H32N4O6
• Molecular Mass: 532.58758
• Monoisotopic Mass: 532.23218476
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(O)C)C(CC)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CCC([C@@H](C(=O)N[C@H](C(=O)O)C(O)C)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C29H32N4O6/c1-4-14(2)22(27(36)32-23(15(3)34)29(38)39)31-26(35)21-13-19-16-9-7-8-12-20(16)30-24(19)25-17-10-5-6-11-18(17)28(37)33(21)25/h5-12,14-15,21-23,25,30,34H,4,13H2,1-3H3,(H,31,35)(H,32,36)(H,38,39)/t14?,15?,21-,22-,23-,25?/m0/s1
• InChIKey: GHOKLCHUJDMSOZ-BTJRJSHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-hydroxy-2-[(2S)-3-methyl-2-{[(11S)-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-11-yl]formamido}pentanamido]butanoic acid
• IUPAC Traditional name: (2S)-3-hydroxy-2-[(2S)-3-methyl-2-{[(11S)-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-11-yl]formamido}pentanamido]butanoic acid

Database IDs

• PubChem SID: 164268380
• PubChem CID: 16404478

CALCULATED PROPERTIES

• Acid pKa: 3.7365837
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 0.42052528
• LogD (pH = 7.4): -1.1063823
• Log P: 2.1839879
• Molar Refractivity: 142.0246 cm^3
• Polarizability: 55.840645 Å^3
• Polar Surface Area: 151.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds