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

C44H53N7O10 — CID 58606312

About (2S,4R)-N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]-1-[2-cyclohexyl-2-[(2-nitrobenzoyl)amino]acetyl]-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-cyclohexyl-2-[(2-nitrobenzoyl)amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide (PubChem CID 58606312) has the molecular formula C44H53N7O10 and a molecular weight of 839.95 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-cyclohexyl-2-[(2-nitrobenzoyl)amino]acetyl]-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-cyclohexyl-2-[(2-nitrobenzoyl)amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide
• PubChem CID: 58606312
• Molecular Formula: C44H53N7O10
• Molecular Weight: 839.95 g/mol
• Exact Mass: 839.39
• IUPAC Name: (2S,4R)-N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]-1-[2-cyclohexyl-2-[(2-nitrobenzoyl)amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide
• SMILES: CCCCC(NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)C(NC(=O)c1ccccc1[N+](=O)[O-])C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(N)=O)c1ccccc1
• InChI: InChI=1S/C44H53N7O10/c1-2-3-22-33(39(53)43(57)46-25-36(52)48-37(40(45)54)29-17-9-5-10-18-29)47-42(56)35-24-31(61-27-28-15-7-4-8-16-28)26-50(35)44(58)38(30-19-11-6-12-20-30)49-41(55)32-21-13-14-23-34(32)51(59)60/h4-5,7-10,13-18,21,23,30-31,33,35,37-38H,2-3,6,11-12,19-20,22,24-27H2,1H3,(H2,45,54)(H,46,57)(H,47,56)(H,48,52)(H,49,55)/t31-,33?,35+,37?,38?/m1/s1
• InChIKey: XTAPMOSVPUQTOG-GUSWALNVSA-N
• XLogP: 3.16
• TPSA: 249.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	839.95
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-cyclohexyl-2-[(2-nitrobenzoyl)amino]acetyl]-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-cyclohexyl-2-[(2-nitrobenzoyl)amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide (CID 58606312) is (2S,4R)-N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]-1-[2-cyclohexyl-2-[(2-nitrobenzoyl)amino]acetyl]-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-cyclohexyl-2-[(2-nitrobenzoyl)amino]acetyl]-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-cyclohexyl-2-[(2-nitrobenzoyl)amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide is CCCCC(NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)C(NC(=O)c1ccccc1[N+](=O)[O-])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-cyclohexyl-2-[(2-nitrobenzoyl)amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide?

The InChIKey is XTAPMOSVPUQTOG-GUSWALNVSA-N. The full InChI is InChI=1S/C44H53N7O10/c1-2-3-22-33(39(53)43(57)46-25-36(52)48-37(40(45)54)29-17-9-5-10-18-29)47-42(56)35-24-31(61-27-28-15-7-4-8-16-28)26-50(35)44(58)38(30-19-11-6-12-20-30)49-41(55)32-21-13-14-23-34(32)51(59)60/h4-5,7-10,13-18,21,23,30-31,33,35,37-38H,2-3,6,11-12,19-20,22,24-27H2,1H3,(H2,45,54)(H,46,57)(H,47,56)(H,48,52)(H,49,55)/t31-,33?,35+,37?,38?/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-cyclohexyl-2-[(2-nitrobenzoyl)amino]acetyl]-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-cyclohexyl-2-[(2-nitrobenzoyl)amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide has a molecular weight of 839.95 g/mol, XLogP of 3.16, 20 rotatable bonds, 5 hydrogen bond donors, and 10 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-cyclohexyl-2-[(2-nitrobenzoyl)amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 58606312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).