(2S,4R)-N-[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[(2,2-diphenylacetyl)amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide

C48H62N6O8 — CID 58605989

About (2S,4R)-N-[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[(2,2-diphenylacetyl)amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide

(2S,4R)-N-[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[(2,2-diphenylacetyl)amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide (PubChem CID 58605989) has the molecular formula C48H62N6O8 and a molecular weight of 851.06 g/mol. Its IUPAC name is (2S,4R)-N-[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[(2,2-diphenylacetyl)amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[(2,2-diphenylacetyl)amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide
• PubChem CID: 58605989
• Molecular Formula: C48H62N6O8
• Molecular Weight: 851.06 g/mol
• Exact Mass: 850.46
• IUPAC Name: (2S,4R)-N-[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[(2,2-diphenylacetyl)amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide
• SMILES: CCCCC(NC(=O)CNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)C(NC(=O)C(c1ccccc1)c1ccccc1)C1CCCCC1)C(N)=O
• InChI: InChI=1S/C48H62N6O8/c1-3-5-27-38(44(49)57)51-40(55)29-50-47(60)43(56)37(18-4-2)52-45(58)39-28-36(62-31-32-19-10-6-11-20-32)30-54(39)48(61)42(35-25-16-9-17-26-35)53-46(59)41(33-21-12-7-13-22-33)34-23-14-8-15-24-34/h6-8,10-15,19-24,35-39,41-42H,3-5,9,16-18,25-31H2,1-2H3,(H2,49,57)(H,50,60)(H,51,55)(H,52,58)(H,53,59)/t36-,37?,38?,39+,42?/m1/s1
• InChIKey: HPNVGLJGHKERCW-HJWPITAISA-N
• XLogP: 4.20
• TPSA: 206.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	851.06
LogP ≤ 5	4.20
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-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[(2,2-diphenylacetyl)amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[(2,2-diphenylacetyl)amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide (CID 58605989) is (2S,4R)-N-[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[(2,2-diphenylacetyl)amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[(2,2-diphenylacetyl)amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[(2,2-diphenylacetyl)amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide is CCCCC(NC(=O)CNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)C(NC(=O)C(c1ccccc1)c1ccccc1)C1CCCCC1)C(N)=O.

What is the InChIKey of (2S,4R)-N-[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[(2,2-diphenylacetyl)amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide?

The InChIKey is HPNVGLJGHKERCW-HJWPITAISA-N. The full InChI is InChI=1S/C48H62N6O8/c1-3-5-27-38(44(49)57)51-40(55)29-50-47(60)43(56)37(18-4-2)52-45(58)39-28-36(62-31-32-19-10-6-11-20-32)30-54(39)48(61)42(35-25-16-9-17-26-35)53-46(59)41(33-21-12-7-13-22-33)34-23-14-8-15-24-34/h6-8,10-15,19-24,35-39,41-42H,3-5,9,16-18,25-31H2,1-2H3,(H2,49,57)(H,50,60)(H,51,55)(H,52,58)(H,53,59)/t36-,37?,38?,39+,42?/m1/s1.

What are the key properties of (2S,4R)-N-[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[(2,2-diphenylacetyl)amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide?

(2S,4R)-N-[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[(2,2-diphenylacetyl)amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide has a molecular weight of 851.06 g/mol, XLogP of 4.20, 22 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-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[(2,2-diphenylacetyl)amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 58605989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).