(2S)-N-cyclopentyl-4-methyl-2-[(2S)-3-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]butanamido]pentanamide

• ChemBase ID: 210933
• Molecular Formular: C30H41N5O4
• Molecular Mass: 535.67764
• Monoisotopic Mass: 535.31585482
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)N[C@H](C(=O)NC1CCCC1)CC(C)C)C(C)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CC(C[C@@H](C(=O)NC1CCCC1)NC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(C)C)C
• InChI: InChI=1S/C30H41N5O4/c1-17(2)16-23(26(36)31-19-10-6-7-11-19)33-27(37)24(18(3)4)35-28(38)30(5)25-21(14-15-34(30)29(35)39)20-12-8-9-13-22(20)32-25/h8-9,12-13,17-19,23-24,32H,6-7,10-11,14-16H2,1-5H3,(H,31,36)(H,33,37)/t23-,24-,30-/m0/s1
• InChIKey: MFKUMQGHYRCYBM-JYUFKMNQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-cyclopentyl-4-methyl-2-[(2S)-3-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]butanamido]pentanamide
• IUPAC Traditional name: (2S)-N-cyclopentyl-4-methyl-2-[(2S)-3-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]butanamido]pentanamide

Database IDs

• PubChem SID: 164266843
• PubChem CID: 16403566

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.8482454
• Log P: 3.8482478
• Molar Refractivity: 147.8615 cm^3
• Polarizability: 58.687874 Å^3
• Polar Surface Area: 114.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• Acid pKa: 12.596377
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.8482478

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds