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

• ChemBase ID: 210649
• Molecular Formular: C24H30N4O5S
• Molecular Mass: 486.5838
• Monoisotopic Mass: 486.19369108
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)N[C@H](C(=O)O)CCSC)C(C)C)CCc1c2[nH]c2c1cccc2)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)C(C)C
• InChI: InChI=1S/C24H30N4O5S/c1-13(2)18(20(29)26-17(21(30)31)10-12-34-4)28-22(32)24(3)19-15(9-11-27(24)23(28)33)14-7-5-6-8-16(14)25-19/h5-8,13,17-18,25H,9-12H2,1-4H3,(H,26,29)(H,30,31)/t17-,18-,24-/m0/s1
• InChIKey: MLVJYJIIZBOYNA-XFAGBWLFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266559
• PubChem CID: 16403415

CALCULATED PROPERTIES

• Acid pKa: 3.6783195
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.65438014
• LogD (pH = 7.4): -0.83994764
• Log P: 2.4741306
• Molar Refractivity: 128.1445 cm^3
• Polarizability: 50.757378 Å^3
• Polar Surface Area: 122.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds