(2S)-2-[(2S)-4-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]pentanamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 209732
• Molecular Formular: C25H32N4O5S
• Molecular Mass: 500.61038
• Monoisotopic Mass: 500.20934114
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)[C@H](C(=O)N[C@H](C(=O)O)CCSC)CC(C)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)CC(C)C
• InChI: InChI=1S/C25H32N4O5S/c1-14(2)13-19(21(30)27-18(22(31)32)10-12-35-4)29-23(33)25(3)20-16(9-11-28(25)24(29)34)15-7-5-6-8-17(15)26-20/h5-8,14,18-19,26H,9-13H2,1-4H3,(H,27,30)(H,31,32)/t18-,19-,25-/m0/s1
• InChIKey: RFNXXOFJKCHHTD-MHPIHPPYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-4-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]pentanamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-4-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]pentanamido]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164265642
• PubChem CID: 16402926

CALCULATED PROPERTIES

• Acid pKa: 3.7260077
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0670663
• LogD (pH = 7.4): -0.45406199
• Log P: 2.8407457
• Molar Refractivity: 132.8225 cm^3
• Polarizability: 52.593822 Å^3
• Polar Surface Area: 122.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds