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

C52H63F2N7O14 — CID 20766318

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

4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[1-[[1-[[1-(benzylamino)-5,5-difluoro-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 20766318) has the molecular formula C52H63F2N7O14 and a molecular weight of 1048.11 g/mol. Its IUPAC name is 4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[1-[[1-[[1-(benzylamino)-5,5-difluoro-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-carboxy-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-[[1-[[1-[[1-(benzylamino)-5,5-difluoro-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 20766318
• Molecular Formula: C52H63F2N7O14
• Molecular Weight: 1048.11 g/mol
• Exact Mass: 1047.44
• IUPAC Name: 4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[1-[[1-[[1-(benzylamino)-5,5-difluoro-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-carboxy-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)C(=O)C(=O)NCc1ccccc1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C52H63F2N7O14/c1-30(62)56-39(28-43(67)68)50(73)57-36(23-25-42(65)66)48(71)61-45(44(33-18-10-4-11-19-33)34-20-12-5-13-21-34)51(74)58-35(22-24-41(63)64)47(70)60-38(26-31-14-6-2-7-15-31)49(72)59-37(27-40(53)54)46(69)52(75)55-29-32-16-8-3-9-17-32/h3-5,8-13,16-21,31,35-40,44-45H,2,6-7,14-15,22-29H2,1H3,(H,55,75)(H,56,62)(H,57,73)(H,58,74)(H,59,72)(H,60,70)(H,61,71)(H,63,64)(H,65,66)(H,67,68)
• InChIKey: LSRHLQQHYODVDV-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 332.67 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.11
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[1-[[1-[[1-(benzylamino)-5,5-difluoro-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-carboxy-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-[[1-[[1-[[1-(benzylamino)-5,5-difluoro-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid (CID 20766318) is 4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[1-[[1-[[1-(benzylamino)-5,5-difluoro-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-carboxy-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-[[1-[[1-[[1-(benzylamino)-5,5-difluoro-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-carboxy-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-[[1-[[1-[[1-(benzylamino)-5,5-difluoro-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-carboxy-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)C(=O)C(=O)NCc1ccccc1)C(c1ccccc1)c1ccccc1.

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

The InChIKey is LSRHLQQHYODVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H63F2N7O14/c1-30(62)56-39(28-43(67)68)50(73)57-36(23-25-42(65)66)48(71)61-45(44(33-18-10-4-11-19-33)34-20-12-5-13-21-34)51(74)58-35(22-24-41(63)64)47(70)60-38(26-31-14-6-2-7-15-31)49(72)59-37(27-40(53)54)46(69)52(75)55-29-32-16-8-3-9-17-32/h3-5,8-13,16-21,31,35-40,44-45H,2,6-7,14-15,22-29H2,1H3,(H,55,75)(H,56,62)(H,57,73)(H,58,74)(H,59,72)(H,60,70)(H,61,71)(H,63,64)(H,65,66)(H,67,68).

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

4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[1-[[1-[[1-(benzylamino)-5,5-difluoro-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1048.11 g/mol, XLogP of 2.46, 30 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[1-[[1-[[1-(benzylamino)-5,5-difluoro-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 20766318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).