(2R)-2-[(2R,3S)-3-methyl-2-[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)acetamido]pentanamido]propanoic acid

• ChemBase ID: 215357
• Molecular Formular: C29H35N3O8
• Molecular Mass: 553.6035
• Monoisotopic Mass: 553.2424151
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)NCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)C)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@H](C(=O)N[C@@H](C(=O)O)C)NC(=O)CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)C
• InChI: InChI=1S/C29H35N3O8/c1-5-14(2)26(27(35)31-16(4)28(36)37)32-25(34)13-30-24(33)11-19-15(3)18-10-20-17-8-6-7-9-21(17)39-23(20)12-22(18)40-29(19)38/h10,12,14,16,26H,5-9,11,13H2,1-4H3,(H,30,33)(H,31,35)(H,32,34)(H,36,37)/t14-,16+,26+/m0/s1
• InChIKey: OBSGAOGEHDIFKX-LKOFHKMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(2R,3S)-3-methyl-2-[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)acetamido]pentanamido]propanoic acid
• IUPAC Traditional name: (2R)-2-[(2R,3S)-3-methyl-2-[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)acetamido]pentanamido]propanoic acid

Database IDs

• PubChem SID: 164271267
• PubChem CID: 16405958

CALCULATED PROPERTIES

• Acid pKa: 3.9936492
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.6162651
• LogD (pH = 7.4): -1.0308659
• Log P: 2.1318455
• Molar Refractivity: 143.8038 cm^3
• Polarizability: 56.54636 Å^3
• Polar Surface Area: 164.04 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds