(2S)-1-[(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}pentanoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 213324
• Molecular Formular: C30H32N4O5
• Molecular Mass: 528.59888
• Monoisotopic Mass: 528.23727014
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)N2[C@H](C(=O)O)CCC2)CC(C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C30H32N4O5/c1-16(2)14-22(29(37)33-13-7-12-23(33)30(38)39)32-27(35)24-15-20-17-8-5-6-11-21(17)31-25(20)26-18-9-3-4-10-19(18)28(36)34(24)26/h3-6,8-11,16,22-24,26,31H,7,12-15H2,1-2H3,(H,32,35)(H,38,39)/t22-,23-,24-,26?/m0/s1
• InChIKey: CFUNPOBDQKNWHN-MBHPWSQKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(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}pentanoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[(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}pentanoyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164269234
• PubChem CID: 16404993

CALCULATED PROPERTIES

• Acid pKa: 3.8226256
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3286871
• LogD (pH = 7.4): -0.24281585
• Log P: 3.0090346
• Molar Refractivity: 143.8282 cm^3
• Polarizability: 56.31841 Å^3
• Polar Surface Area: 122.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds