(2R)-3-hydroxy-2-[(2S)-4-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: 211830
• 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)CC(C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CC(C[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/c1-14(2)12-21(26(35)32-23(15(3)34)29(38)39)31-27(36)22-13-19-16-8-6-7-11-20(16)30-24(19)25-17-9-4-5-10-18(17)28(37)33(22)25/h4-11,14-15,21-23,25,30,34H,12-13H2,1-3H3,(H,31,36)(H,32,35)(H,38,39)/t15?,21-,22-,23+,25?/m0/s1
• InChIKey: QVWRFGLEXKHDDK-BWOZEQTHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-hydroxy-2-[(2S)-4-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: (2R)-3-hydroxy-2-[(2S)-4-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: 164267740
• PubChem CID: 16404102

CALCULATED PROPERTIES

• Acid pKa: 3.7365837
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 0.34257156
• LogD (pH = 7.4): -1.1843355
• Log P: 2.1060343
• Molar Refractivity: 142.1016 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