(2S)-N-cyclopentyl-2-[(2S)-2-[(2S)-12-methoxy-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]propanamido]-4-(methylsulfanyl)butanamide

• ChemBase ID: 213234
• Molecular Formular: C28H37N5O5S
• Molecular Mass: 555.68888
• Monoisotopic Mass: 555.25154031
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)N[C@H](C(=O)NC1CCCC1)CCSC)C)CCc1c2[nH]c2c1cc(cc2)OC)C
• Canonical SMILES: CSCC[C@@H](C(=O)NC1CCCC1)NC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC)C
• InChI: InChI=1S/C28H37N5O5S/c1-16(24(34)31-22(12-14-39-4)25(35)29-17-7-5-6-8-17)33-26(36)28(2)23-19(11-13-32(28)27(33)37)20-15-18(38-3)9-10-21(20)30-23/h9-10,15-17,22,30H,5-8,11-14H2,1-4H3,(H,29,35)(H,31,34)/t16-,22-,28-/m0/s1
• InChIKey: DNKFVPBTBZDZNY-LEOFLALKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-cyclopentyl-2-[(2S)-2-[(2S)-12-methoxy-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]propanamido]-4-(methylsulfanyl)butanamide
• IUPAC Traditional name: (2S)-N-cyclopentyl-2-[(2S)-2-[(2S)-12-methoxy-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]propanamido]-4-(methylsulfanyl)butanamide

Database IDs

• PubChem SID: 164269144
• PubChem CID: 16404939

CALCULATED PROPERTIES

• Acid pKa: 12.395164
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.2003994
• LogD (pH = 7.4): 2.2003956
• Log P: 2.2003996
• Molar Refractivity: 148.7442 cm^3
• Polarizability: 58.76178 Å^3
• Polar Surface Area: 123.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds