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

C44H55F3N6O14 — CID 20766319

About 4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[4-carboxy-1-[[1-[(1-carboxy-3,3,3-trifluoropropyl)amino]-3-cyclohexyl-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-[[1-[(1-carboxy-3,3,3-trifluoropropyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 20766319) has the molecular formula C44H55F3N6O14 and a molecular weight of 948.95 g/mol. Its IUPAC name is 4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[4-carboxy-1-[[1-[(1-carboxy-3,3,3-trifluoropropyl)amino]-3-cyclohexyl-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-[[1-[(1-carboxy-3,3,3-trifluoropropyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 20766319
• Molecular Formula: C44H55F3N6O14
• Molecular Weight: 948.95 g/mol
• Exact Mass: 948.37
• IUPAC Name: 4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[4-carboxy-1-[[1-[(1-carboxy-3,3,3-trifluoropropyl)amino]-3-cyclohexyl-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(CC(F)(F)F)C(=O)O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C44H55F3N6O14/c1-24(54)48-31(22-35(59)60)41(64)49-29(18-20-34(57)58)39(62)53-37(36(26-13-7-3-8-14-26)27-15-9-4-10-16-27)42(65)50-28(17-19-33(55)56)38(61)51-30(21-25-11-5-2-6-12-25)40(63)52-32(43(66)67)23-44(45,46)47/h3-4,7-10,13-16,25,28-32,36-37H,2,5-6,11-12,17-23H2,1H3,(H,48,54)(H,49,64)(H,50,65)(H,51,61)(H,52,63)(H,53,62)(H,55,56)(H,57,58)(H,59,60)(H,66,67)
• InChIKey: ZXLTUPPPYHOJBV-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 323.80 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	948.95
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[4-carboxy-1-[[1-[(1-carboxy-3,3,3-trifluoropropyl)amino]-3-cyclohexyl-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-[[1-[(1-carboxy-3,3,3-trifluoropropyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid (CID 20766319) is 4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[4-carboxy-1-[[1-[(1-carboxy-3,3,3-trifluoropropyl)amino]-3-cyclohexyl-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-[[1-[(1-carboxy-3,3,3-trifluoropropyl)amino]-3-cyclohexyl-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-[[1-[(1-carboxy-3,3,3-trifluoropropyl)amino]-3-cyclohexyl-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(CC(F)(F)F)C(=O)O)C(c1ccccc1)c1ccccc1.

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

The InChIKey is ZXLTUPPPYHOJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55F3N6O14/c1-24(54)48-31(22-35(59)60)41(64)49-29(18-20-34(57)58)39(62)53-37(36(26-13-7-3-8-14-26)27-15-9-4-10-16-27)42(65)50-28(17-19-33(55)56)38(61)51-30(21-25-11-5-2-6-12-25)40(63)52-32(43(66)67)23-44(45,46)47/h3-4,7-10,13-16,25,28-32,36-37H,2,5-6,11-12,17-23H2,1H3,(H,48,54)(H,49,64)(H,50,65)(H,51,61)(H,52,63)(H,53,62)(H,55,56)(H,57,58)(H,59,60)(H,66,67).

What are the key properties of 4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[4-carboxy-1-[[1-[(1-carboxy-3,3,3-trifluoropropyl)amino]-3-cyclohexyl-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-[[1-[(1-carboxy-3,3,3-trifluoropropyl)amino]-3-cyclohexyl-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 948.95 g/mol, XLogP of 1.96, 26 rotatable bonds, 10 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-[[1-[(1-carboxy-3,3,3-trifluoropropyl)amino]-3-cyclohexyl-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 20766319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).