N-(2-amino-2-oxo-1-phenylethyl)-6-[2-[(2S,4R)-1-[4-[(1R,2S)-2-benzoylcyclohexyl]-2-cyclohexyl-4-oxobutanoyl]-4-phenylmethoxypyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxodecanamide

C54H67N3O9 — CID 161397124

About N-(2-amino-2-oxo-1-phenylethyl)-6-[2-[(2S,4R)-1-[4-[(1R,2S)-2-benzoylcyclohexyl]-2-cyclohexyl-4-oxobutanoyl]-4-phenylmethoxypyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxodecanamide

N-(2-amino-2-oxo-1-phenylethyl)-6-[2-[(2S,4R)-1-[4-[(1R,2S)-2-benzoylcyclohexyl]-2-cyclohexyl-4-oxobutanoyl]-4-phenylmethoxypyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxodecanamide (PubChem CID 161397124) has the molecular formula C54H67N3O9 and a molecular weight of 902.14 g/mol. Its IUPAC name is N-(2-amino-2-oxo-1-phenylethyl)-6-[2-[(2S,4R)-1-[4-[(1R,2S)-2-benzoylcyclohexyl]-2-cyclohexyl-4-oxobutanoyl]-4-phenylmethoxypyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxodecanamide.

Molecular Properties

• Compound Name: N-(2-amino-2-oxo-1-phenylethyl)-6-[2-[(2S,4R)-1-[4-[(1R,2S)-2-benzoylcyclohexyl]-2-cyclohexyl-4-oxobutanoyl]-4-phenylmethoxypyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxodecanamide
• PubChem CID: 161397124
• Molecular Formula: C54H67N3O9
• Molecular Weight: 902.14 g/mol
• Exact Mass: 901.49
• IUPAC Name: N-(2-amino-2-oxo-1-phenylethyl)-6-[2-[(2S,4R)-1-[4-[(1R,2S)-2-benzoylcyclohexyl]-2-cyclohexyl-4-oxobutanoyl]-4-phenylmethoxypyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxodecanamide
• SMILES: CCCCC(CC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)C(CC(=O)[C@@H]1CCCC[C@@H]1C(=O)c1ccccc1)C1CCCCC1)C(=O)C(=O)CCC(=O)NC(C(N)=O)c1ccccc1
• InChI: InChI=1S/C54H67N3O9/c1-2-3-20-40(52(63)46(58)29-30-49(61)56-50(53(55)64)38-23-12-6-13-24-38)31-48(60)45-32-41(66-35-36-18-8-4-9-19-36)34-57(45)54(65)44(37-21-10-5-11-22-37)33-47(59)42-27-16-17-28-43(42)51(62)39-25-14-7-15-26-39/h4,6-9,12-15,18-19,23-26,37,40-45,50H,2-3,5,10-11,16-17,20-22,27-35H2,1H3,(H2,55,64)(H,56,61)/t40?,41-,42-,43+,44?,45+,50?/m1/s1
• InChIKey: VTTBNYPOTPYXTK-YMKJFBBRSA-N
• XLogP: 8.04
• TPSA: 187.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.14
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxo-1-phenylethyl)-6-[2-[(2S,4R)-1-[4-[(1R,2S)-2-benzoylcyclohexyl]-2-cyclohexyl-4-oxobutanoyl]-4-phenylmethoxypyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxodecanamide?

The IUPAC name of N-(2-amino-2-oxo-1-phenylethyl)-6-[2-[(2S,4R)-1-[4-[(1R,2S)-2-benzoylcyclohexyl]-2-cyclohexyl-4-oxobutanoyl]-4-phenylmethoxypyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxodecanamide (CID 161397124) is N-(2-amino-2-oxo-1-phenylethyl)-6-[2-[(2S,4R)-1-[4-[(1R,2S)-2-benzoylcyclohexyl]-2-cyclohexyl-4-oxobutanoyl]-4-phenylmethoxypyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxodecanamide.

What is the SMILES notation for N-(2-amino-2-oxo-1-phenylethyl)-6-[2-[(2S,4R)-1-[4-[(1R,2S)-2-benzoylcyclohexyl]-2-cyclohexyl-4-oxobutanoyl]-4-phenylmethoxypyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxodecanamide?

The canonical SMILES for N-(2-amino-2-oxo-1-phenylethyl)-6-[2-[(2S,4R)-1-[4-[(1R,2S)-2-benzoylcyclohexyl]-2-cyclohexyl-4-oxobutanoyl]-4-phenylmethoxypyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxodecanamide is CCCCC(CC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)C(CC(=O)[C@@H]1CCCC[C@@H]1C(=O)c1ccccc1)C1CCCCC1)C(=O)C(=O)CCC(=O)NC(C(N)=O)c1ccccc1.

What is the InChIKey of N-(2-amino-2-oxo-1-phenylethyl)-6-[2-[(2S,4R)-1-[4-[(1R,2S)-2-benzoylcyclohexyl]-2-cyclohexyl-4-oxobutanoyl]-4-phenylmethoxypyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxodecanamide?

The InChIKey is VTTBNYPOTPYXTK-YMKJFBBRSA-N. The full InChI is InChI=1S/C54H67N3O9/c1-2-3-20-40(52(63)46(58)29-30-49(61)56-50(53(55)64)38-23-12-6-13-24-38)31-48(60)45-32-41(66-35-36-18-8-4-9-19-36)34-57(45)54(65)44(37-21-10-5-11-22-37)33-47(59)42-27-16-17-28-43(42)51(62)39-25-14-7-15-26-39/h4,6-9,12-15,18-19,23-26,37,40-45,50H,2-3,5,10-11,16-17,20-22,27-35H2,1H3,(H2,55,64)(H,56,61)/t40?,41-,42-,43+,44?,45+,50?/m1/s1.

What are the key properties of N-(2-amino-2-oxo-1-phenylethyl)-6-[2-[(2S,4R)-1-[4-[(1R,2S)-2-benzoylcyclohexyl]-2-cyclohexyl-4-oxobutanoyl]-4-phenylmethoxypyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxodecanamide?

N-(2-amino-2-oxo-1-phenylethyl)-6-[2-[(2S,4R)-1-[4-[(1R,2S)-2-benzoylcyclohexyl]-2-cyclohexyl-4-oxobutanoyl]-4-phenylmethoxypyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxodecanamide has a molecular weight of 902.14 g/mol, XLogP of 8.04, 24 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-2-oxo-1-phenylethyl)-6-[2-[(2S,4R)-1-[4-[(1R,2S)-2-benzoylcyclohexyl]-2-cyclohexyl-4-oxobutanoyl]-4-phenylmethoxypyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxodecanamide is sourced from PubChem (CID 161397124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).