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

C45H58F2N6O14 — CID 20766321

About 4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[4-carboxy-1-[[1-[(1-carboxy-4,4-difluorobutan-2-yl)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-4,4-difluorobutan-2-yl)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 20766321) has the molecular formula C45H58F2N6O14 and a molecular weight of 944.98 g/mol. Its IUPAC name is 4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[4-carboxy-1-[[1-[(1-carboxy-4,4-difluorobutan-2-yl)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-4,4-difluorobutan-2-yl)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: 20766321
• Molecular Formula: C45H58F2N6O14
• Molecular Weight: 944.98 g/mol
• Exact Mass: 944.40
• IUPAC Name: 4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[4-carboxy-1-[[1-[(1-carboxy-4,4-difluorobutan-2-yl)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(=O)O)CC(F)F)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C45H58F2N6O14/c1-25(54)48-33(24-38(61)62)44(66)50-31(18-20-36(57)58)42(64)53-40(39(27-13-7-3-8-14-27)28-15-9-4-10-16-28)45(67)51-30(17-19-35(55)56)41(63)52-32(21-26-11-5-2-6-12-26)43(65)49-29(22-34(46)47)23-37(59)60/h3-4,7-10,13-16,26,29-34,39-40H,2,5-6,11-12,17-24H2,1H3,(H,48,54)(H,49,65)(H,50,66)(H,51,67)(H,52,63)(H,53,64)(H,55,56)(H,57,58)(H,59,60)(H,61,62)
• InChIKey: HIZLNPRIJJOAEF-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 323.80 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	944.98
LogP ≤ 5	2.05
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-4,4-difluorobutan-2-yl)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-4,4-difluorobutan-2-yl)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 20766321) is 4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[4-carboxy-1-[[1-[(1-carboxy-4,4-difluorobutan-2-yl)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-4,4-difluorobutan-2-yl)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-4,4-difluorobutan-2-yl)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(=O)O)CC(F)F)C(c1ccccc1)c1ccccc1.

What is the InChIKey of 4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[4-carboxy-1-[[1-[(1-carboxy-4,4-difluorobutan-2-yl)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 HIZLNPRIJJOAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58F2N6O14/c1-25(54)48-33(24-38(61)62)44(66)50-31(18-20-36(57)58)42(64)53-40(39(27-13-7-3-8-14-27)28-15-9-4-10-16-28)45(67)51-30(17-19-35(55)56)41(63)52-32(21-26-11-5-2-6-12-26)43(65)49-29(22-34(46)47)23-37(59)60/h3-4,7-10,13-16,26,29-34,39-40H,2,5-6,11-12,17-24H2,1H3,(H,48,54)(H,49,65)(H,50,66)(H,51,67)(H,52,63)(H,53,64)(H,55,56)(H,57,58)(H,59,60)(H,61,62).

What are the key properties of 4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[4-carboxy-1-[[1-[(1-carboxy-4,4-difluorobutan-2-yl)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-4,4-difluorobutan-2-yl)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 944.98 g/mol, XLogP of 2.05, 28 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-4,4-difluorobutan-2-yl)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 20766321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).