(2S)-5-(carbamoylamino)-2-[(2S,3R)-2-{2-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]acetamido}-3-methylpentanamido]pentanoic acid

• ChemBase ID: 215642
• Molecular Formular: C27H37N5O9
• Molecular Mass: 575.61078
• Monoisotopic Mass: 575.25912779
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=O)N)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)N[C@H](C(=O)O)CCCNC(=O)N)NC(=O)CNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)O)C
• InChI: InChI=1S/C27H37N5O9/c1-5-13(2)22(24(36)31-18(25(37)38)7-6-10-29-27(28)40)32-21(35)12-30-20(34)11-17-14(3)16-8-9-19(33)15(4)23(16)41-26(17)39/h8-9,13,18,22,33H,5-7,10-12H2,1-4H3,(H,30,34)(H,31,36)(H,32,35)(H,37,38)(H3,28,29,40)/t13-,18+,22+/m1/s1
• InChIKey: GYRJKBFTMANQEI-JCHSIQAQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-(carbamoylamino)-2-[(2S,3R)-2-{2-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]acetamido}-3-methylpentanamido]pentanoic acid
• IUPAC Traditional name: (2S)-5-(carbamoylamino)-2-[(2S,3R)-2-{2-[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamido]acetamido}-3-methylpentanamido]pentanoic acid

Database IDs

• PubChem SID: 164271552
• PubChem CID: 16406211

CALCULATED PROPERTIES

• Acid pKa: 3.9559546
• H Acceptors: 8
• H Donor: 7
• LogD (pH = 5.5): -1.677563
• LogD (pH = 7.4): -3.370492
• Log P: -0.12493795
• Molar Refractivity: 145.3028 cm^3
• Polarizability: 56.07099 Å^3
• Polar Surface Area: 226.25 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds