4-[(2R)-3-(1H-indol-3-yl)-2-(2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)propanamido]butanoic acid

• ChemBase ID: 215351
• Molecular Formular: C33H33N3O7
• Molecular Mass: 583.63102
• Monoisotopic Mass: 583.23185041
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)N[C@@H](C(=O)NCCCC(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)N[C@@H](C(=O)NCCCC(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C33H33N3O7/c1-18-22-14-24-21-8-3-5-10-27(21)42-29(24)16-28(22)43-33(41)23(18)15-30(37)36-26(32(40)34-12-6-11-31(38)39)13-19-17-35-25-9-4-2-7-20(19)25/h2,4,7,9,14,16-17,26,35H,3,5-6,8,10-13,15H2,1H3,(H,34,40)(H,36,37)(H,38,39)/t26-/m1/s1
• InChIKey: BHWFAPSUULUCLC-AREMUKBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R)-3-(1H-indol-3-yl)-2-(2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)propanamido]butanoic acid
• IUPAC Traditional name: 4-[(2R)-3-(1H-indol-3-yl)-2-(2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)propanamido]butanoic acid

Database IDs

• PubChem SID: 164271261
• PubChem CID: 16405953

CALCULATED PROPERTIES

• Acid pKa: 4.2246494
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.3216772
• LogD (pH = 7.4): 0.60052323
• Log P: 3.617063
• Molar Refractivity: 158.0697 cm^3
• Polarizability: 62.692493 Å^3
• Polar Surface Area: 150.73 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds