(2R,3S)-2-{2-[(2R)-3-(1H-indol-3-yl)-2-[(2R)-2-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)propanamido]propanamido]acetamido}-3-methylpentanoic acid

• ChemBase ID: 215067
• Molecular Formular: C39H45N5O9
• Molecular Mass: 727.8027
• Monoisotopic Mass: 727.32172805
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)NCC(=O)N[C@@H](C(=O)O)[C@H](CC)C)Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: CC[C@@H]([C@H](C(=O)O)NC(=O)CNC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)C)C
• InChI: InChI=1S/C39H45N5O9/c1-7-19(2)35(38(49)50)44-34(46)18-41-37(48)30(14-24-17-40-29-11-9-8-10-26(24)29)43-36(47)22(5)42-33(45)13-12-25-21(4)28-15-27-20(3)23(6)52-31(27)16-32(28)53-39(25)51/h8-11,15-17,19,22,30,35,40H,7,12-14,18H2,1-6H3,(H,41,48)(H,42,45)(H,43,47)(H,44,46)(H,49,50)/t19-,22+,30+,35+/m0/s1
• InChIKey: CTWJUESJRRJEJV-PDWOHMJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S)-2-{2-[(2R)-3-(1H-indol-3-yl)-2-[(2R)-2-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)propanamido]propanamido]acetamido}-3-methylpentanoic acid
• IUPAC Traditional name: (2R,3S)-2-{2-[(2R)-3-(1H-indol-3-yl)-2-[(2R)-2-(3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)propanamido]propanamido]acetamido}-3-methylpentanoic acid

Database IDs

• PubChem SID: 164270977
• PubChem CID: 16405711

CALCULATED PROPERTIES

• Acid pKa: 3.868581
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): 1.6556187
• LogD (pH = 7.4): 0.062062927
• Log P: 3.2916183
• Molar Refractivity: 194.0849 cm^3
• Polarizability: 76.91285 Å^3
• Polar Surface Area: 208.93 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds