(2S)-3-methyl-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}butanamido]pentanoic acid

• ChemBase ID: 211351
• Molecular Formular: C30H34N4O5
• Molecular Mass: 530.61476
• Monoisotopic Mass: 530.25292021
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(CC)C)C(C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C30H34N4O5/c1-5-16(4)24(30(38)39)33-28(36)23(15(2)3)32-27(35)22-14-20-17-10-8-9-13-21(17)31-25(20)26-18-11-6-7-12-19(18)29(37)34(22)26/h6-13,15-16,22-24,26,31H,5,14H2,1-4H3,(H,32,35)(H,33,36)(H,38,39)/t16?,22-,23-,24-,26?/m0/s1
• InChIKey: MCXFLSYAJJLCEY-CIEJDEJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-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}butanamido]pentanoic acid
• IUPAC Traditional name: (2S)-3-methyl-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}butanamido]pentanoic acid

Database IDs

• PubChem SID: 164267261
• PubChem CID: 16403817

CALCULATED PROPERTIES

• Acid pKa: 3.9179137
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.113383
• LogD (pH = 7.4): 0.49756935
• Log P: 3.701818
• Molar Refractivity: 145.0577 cm^3
• Polarizability: 57.043182 Å^3
• Polar Surface Area: 131.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds