(2R,3S)-3-methyl-2-{2-[(2R)-3-methyl-2-[2-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetamido]butanamido]acetamido}pentanoic acid

• ChemBase ID: 214936
• Molecular Formular: C32H42N4O9
• Molecular Mass: 626.69728
• Monoisotopic Mass: 626.29517894
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCC(=O)N[C@@H](C(=O)NCC(=O)N[C@@H](C(=O)O)[C@H](CC)C)C(C)C
• Canonical SMILES: CC[C@@H]([C@H](C(=O)O)NC(=O)CNC(=O)[C@@H](C(C)C)NC(=O)CNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)C
• InChI: InChI=1S/C32H42N4O9/c1-8-16(4)29(31(41)42)36-27(39)14-34-30(40)28(15(2)3)35-26(38)13-33-25(37)10-9-20-18(6)22-11-21-17(5)19(7)44-23(21)12-24(22)45-32(20)43/h11-12,15-16,28-29H,8-10,13-14H2,1-7H3,(H,33,37)(H,34,40)(H,35,38)(H,36,39)(H,41,42)/t16-,28+,29+/m0/s1
• InChIKey: ZQYUWJHNOYVTKM-VKTKXJHJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S)-3-methyl-2-{2-[(2R)-3-methyl-2-[2-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetamido]butanamido]acetamido}pentanoic acid
• IUPAC Traditional name: (2R,3S)-3-methyl-2-{2-[(2R)-3-methyl-2-[2-(3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)acetamido]butanamido]acetamido}pentanoic acid

Database IDs

• PubChem SID: 164270846
• PubChem CID: 16405596

CALCULATED PROPERTIES

• Acid pKa: 3.7617643
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 0.11612259
• LogD (pH = 7.4): -1.424279
• Log P: 1.855261
• Molar Refractivity: 162.8811 cm^3
• Polarizability: 64.028404 Å^3
• Polar Surface Area: 193.14 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds