4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[4-carboxy-1-[[3-cyclohexyl-1-[(4,4-difluoro-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid

C44H56F2N6O13 — CID 20766323

About 4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[4-carboxy-1-[[3-cyclohexyl-1-[(4,4-difluoro-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid

4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[4-carboxy-1-[[3-cyclohexyl-1-[(4,4-difluoro-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 20766323) has the molecular formula C44H56F2N6O13 and a molecular weight of 914.96 g/mol. Its IUPAC name is 4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[4-carboxy-1-[[3-cyclohexyl-1-[(4,4-difluoro-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[4-carboxy-1-[[3-cyclohexyl-1-[(4,4-difluoro-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 20766323
• Molecular Formula: C44H56F2N6O13
• Molecular Weight: 914.96 g/mol
• Exact Mass: 914.39
• IUPAC Name: 4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[4-carboxy-1-[[3-cyclohexyl-1-[(4,4-difluoro-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1CCCCC1)C(=O)NC(C=O)CC(F)F)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C44H56F2N6O13/c1-25(54)47-33(23-37(59)60)43(64)49-31(18-20-36(57)58)41(62)52-39(38(27-13-7-3-8-14-27)28-15-9-4-10-16-28)44(65)50-30(17-19-35(55)56)40(61)51-32(21-26-11-5-2-6-12-26)42(63)48-29(24-53)22-34(45)46/h3-4,7-10,13-16,24,26,29-34,38-39H,2,5-6,11-12,17-23H2,1H3,(H,47,54)(H,48,63)(H,49,64)(H,50,65)(H,51,61)(H,52,62)(H,55,56)(H,57,58)(H,59,60)
• InChIKey: NZPMMQUIHRLKAM-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 303.57 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.96
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[4-carboxy-1-[[3-cyclohexyl-1-[(4,4-difluoro-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[4-carboxy-1-[[3-cyclohexyl-1-[(4,4-difluoro-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid (CID 20766323) is 4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[4-carboxy-1-[[3-cyclohexyl-1-[(4,4-difluoro-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[4-carboxy-1-[[3-cyclohexyl-1-[(4,4-difluoro-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[4-carboxy-1-[[3-cyclohexyl-1-[(4,4-difluoro-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid is CC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1CCCCC1)C(=O)NC(C=O)CC(F)F)C(c1ccccc1)c1ccccc1.

What is the InChIKey of 4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[4-carboxy-1-[[3-cyclohexyl-1-[(4,4-difluoro-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is NZPMMQUIHRLKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56F2N6O13/c1-25(54)47-33(23-37(59)60)43(64)49-31(18-20-36(57)58)41(62)52-39(38(27-13-7-3-8-14-27)28-15-9-4-10-16-28)44(65)50-30(17-19-35(55)56)40(61)51-32(21-26-11-5-2-6-12-26)42(63)48-29(24-53)22-34(45)46/h3-4,7-10,13-16,24,26,29-34,38-39H,2,5-6,11-12,17-23H2,1H3,(H,47,54)(H,48,63)(H,49,64)(H,50,65)(H,51,61)(H,52,62)(H,55,56)(H,57,58)(H,59,60).

What are the key properties of 4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[4-carboxy-1-[[3-cyclohexyl-1-[(4,4-difluoro-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid?

4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[4-carboxy-1-[[3-cyclohexyl-1-[(4,4-difluoro-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 914.96 g/mol, XLogP of 1.78, 27 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[4-carboxy-1-[[3-cyclohexyl-1-[(4,4-difluoro-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 20766323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).