(2S,4R)-N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]-1-[2-[(2-benzylbenzoyl)amino]-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide

C51H60N6O8 — CID 58908941

About (2S,4R)-N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]-1-[2-[(2-benzylbenzoyl)amino]-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide

(2S,4R)-N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]-1-[2-[(2-benzylbenzoyl)amino]-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide (PubChem CID 58908941) has the molecular formula C51H60N6O8 and a molecular weight of 885.08 g/mol. Its IUPAC name is (2S,4R)-N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]-1-[2-[(2-benzylbenzoyl)amino]-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]-1-[2-[(2-benzylbenzoyl)amino]-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide
• PubChem CID: 58908941
• Molecular Formula: C51H60N6O8
• Molecular Weight: 885.08 g/mol
• Exact Mass: 884.45
• IUPAC Name: (2S,4R)-N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]-1-[2-[(2-benzylbenzoyl)amino]-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide
• SMILES: CCCCC(NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)C(NC(=O)c1ccccc1Cc1ccccc1)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(N)=O)c1ccccc1
• InChI: InChI=1S/C51H60N6O8/c1-2-3-28-41(46(59)50(63)53-31-43(58)55-44(47(52)60)36-22-12-6-13-23-36)54-49(62)42-30-39(65-33-35-20-10-5-11-21-35)32-57(42)51(64)45(37-24-14-7-15-25-37)56-48(61)40-27-17-16-26-38(40)29-34-18-8-4-9-19-34/h4-6,8-13,16-23,26-27,37,39,41-42,44-45H,2-3,7,14-15,24-25,28-33H2,1H3,(H2,52,60)(H,53,63)(H,54,62)(H,55,58)(H,56,61)/t39-,41?,42+,44?,45?/m1/s1
• InChIKey: FASARKSQMZRJPQ-RRHFJQAKSA-N
• XLogP: 4.85
• TPSA: 206.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	885.08
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]-1-[2-[(2-benzylbenzoyl)amino]-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]-1-[2-[(2-benzylbenzoyl)amino]-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide (CID 58908941) is (2S,4R)-N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]-1-[2-[(2-benzylbenzoyl)amino]-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]-1-[2-[(2-benzylbenzoyl)amino]-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]-1-[2-[(2-benzylbenzoyl)amino]-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide is CCCCC(NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)C(NC(=O)c1ccccc1Cc1ccccc1)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(N)=O)c1ccccc1.

What is the InChIKey of (2S,4R)-N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]-1-[2-[(2-benzylbenzoyl)amino]-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide?

The InChIKey is FASARKSQMZRJPQ-RRHFJQAKSA-N. The full InChI is InChI=1S/C51H60N6O8/c1-2-3-28-41(46(59)50(63)53-31-43(58)55-44(47(52)60)36-22-12-6-13-23-36)54-49(62)42-30-39(65-33-35-20-10-5-11-21-35)32-57(42)51(64)45(37-24-14-7-15-25-37)56-48(61)40-27-17-16-26-38(40)29-34-18-8-4-9-19-34/h4-6,8-13,16-23,26-27,37,39,41-42,44-45H,2-3,7,14-15,24-25,28-33H2,1H3,(H2,52,60)(H,53,63)(H,54,62)(H,55,58)(H,56,61)/t39-,41?,42+,44?,45?/m1/s1.

What are the key properties of (2S,4R)-N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]-1-[2-[(2-benzylbenzoyl)amino]-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide?

(2S,4R)-N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]-1-[2-[(2-benzylbenzoyl)amino]-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide has a molecular weight of 885.08 g/mol, XLogP of 4.85, 21 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]-1-[2-[(2-benzylbenzoyl)amino]-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 58908941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).