(2S)-2-({2-[(15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]phenyl}formamido)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 215630
• Molecular Formular: C32H30N4O6S
• Molecular Mass: 598.6688
• Monoisotopic Mass: 598.1886057
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)OC)[nH]c2c1cccc2)c1c(C(=O)N[C@H](C(=O)O)CCSC)cccc1
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)OC)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C32H30N4O6S/c1-42-19-13-11-18(12-14-19)28-27-22(20-7-3-5-9-23(20)33-27)17-26-30(38)36(32(41)35(26)28)25-10-6-4-8-21(25)29(37)34-24(31(39)40)15-16-43-2/h3-14,24,26,28,33H,15-17H2,1-2H3,(H,34,37)(H,39,40)/t24-,26-,28?/m0/s1
• InChIKey: PWNUYYGIBZFDGP-UAGNMQEFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({2-[(15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]phenyl}formamido)-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-({2-[(15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]phenyl}formamido)-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164271540
• PubChem CID: 16406200

CALCULATED PROPERTIES

• Acid pKa: 3.2806036
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.8479751
• LogD (pH = 7.4): 0.6190915
• Log P: 4.0492325
• Molar Refractivity: 161.6369 cm^3
• Polarizability: 62.999043 Å^3
• Polar Surface Area: 132.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds