(4R)-4-[[(2R)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S,3R)-1-[[(2R)-3-carboxy-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]propan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C31H38F3N5O12 — CID 124929981

About (4R)-4-[[(2R)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S,3R)-1-[[(2R)-3-carboxy-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]propan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4R)-4-[[(2R)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S,3R)-1-[[(2R)-3-carboxy-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]propan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 124929981) has the molecular formula C31H38F3N5O12 and a molecular weight of 729.66 g/mol. Its IUPAC name is (4R)-4-[[(2R)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S,3R)-1-[[(2R)-3-carboxy-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]propan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[[(2R)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S,3R)-1-[[(2R)-3-carboxy-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]propan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 124929981
• Molecular Formula: C31H38F3N5O12
• Molecular Weight: 729.66 g/mol
• Exact Mass: 729.25
• IUPAC Name: (4R)-4-[[(2R)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S,3R)-1-[[(2R)-3-carboxy-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]propan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1)[C@@H](C)O
• InChI: InChI=1S/C31H38F3N5O12/c1-13(2)9-20(35-15(4)41)29(49)37-19(7-8-23(42)43)27(47)39-26(14(3)40)30(50)38-21(12-24(44)45)28(48)36-16-5-6-17-18(31(32,33)34)11-25(46)51-22(17)10-16/h5-6,10-11,13-14,19-21,26,40H,7-9,12H2,1-4H3,(H,35,41)(H,36,48)(H,37,49)(H,38,50)(H,39,47)(H,42,43)(H,44,45)/t14-,19-,20-,21-,26+/m1/s1
• InChIKey: KTZOWCXXAYFIFT-JRJQXTJOSA-N
• XLogP: 0.48
• TPSA: 270.54 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.66
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(2R)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S,3R)-1-[[(2R)-3-carboxy-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]propan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4R)-4-[[(2R)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S,3R)-1-[[(2R)-3-carboxy-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]propan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 124929981) is (4R)-4-[[(2R)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S,3R)-1-[[(2R)-3-carboxy-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]propan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4R)-4-[[(2R)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S,3R)-1-[[(2R)-3-carboxy-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]propan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4R)-4-[[(2R)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S,3R)-1-[[(2R)-3-carboxy-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]propan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1)[C@@H](C)O.

What is the InChIKey of (4R)-4-[[(2R)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S,3R)-1-[[(2R)-3-carboxy-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]propan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is KTZOWCXXAYFIFT-JRJQXTJOSA-N. The full InChI is InChI=1S/C31H38F3N5O12/c1-13(2)9-20(35-15(4)41)29(49)37-19(7-8-23(42)43)27(47)39-26(14(3)40)30(50)38-21(12-24(44)45)28(48)36-16-5-6-17-18(31(32,33)34)11-25(46)51-22(17)10-16/h5-6,10-11,13-14,19-21,26,40H,7-9,12H2,1-4H3,(H,35,41)(H,36,48)(H,37,49)(H,38,50)(H,39,47)(H,42,43)(H,44,45)/t14-,19-,20-,21-,26+/m1/s1.

What are the key properties of (4R)-4-[[(2R)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S,3R)-1-[[(2R)-3-carboxy-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]propan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

(4R)-4-[[(2R)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S,3R)-1-[[(2R)-3-carboxy-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]propan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 729.66 g/mol, XLogP of 0.48, 17 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[(2R)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S,3R)-1-[[(2R)-3-carboxy-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]propan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 124929981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).