2-[[2-[(2S,4R)-2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4,5-dichlorobenzoic acid

C44H50Cl2N6O10 — CID 58705726

About 2-[[2-[(2S,4R)-2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4,5-dichlorobenzoic acid

2-[[2-[(2S,4R)-2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4,5-dichlorobenzoic acid (PubChem CID 58705726) has the molecular formula C44H50Cl2N6O10 and a molecular weight of 893.82 g/mol. Its IUPAC name is 2-[[2-[(2S,4R)-2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4,5-dichlorobenzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[(2S,4R)-2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4,5-dichlorobenzoic acid
• PubChem CID: 58705726
• Molecular Formula: C44H50Cl2N6O10
• Molecular Weight: 893.82 g/mol
• Exact Mass: 892.30
• IUPAC Name: 2-[[2-[(2S,4R)-2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4,5-dichlorobenzoic acid
• SMILES: CCCC(NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)C(NC(=O)c1cc(Cl)c(Cl)cc1C(=O)O)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(N)=O)c1ccccc1
• InChI: InChI=1S/C44H50Cl2N6O10/c1-2-12-33(38(54)42(58)48-22-35(53)50-36(39(47)55)26-15-8-4-9-16-26)49-41(57)34-19-28(62-24-25-13-6-3-7-14-25)23-52(34)43(59)37(27-17-10-5-11-18-27)51-40(56)29-20-31(45)32(46)21-30(29)44(60)61/h3-4,6-9,13-16,20-21,27-28,33-34,36-37H,2,5,10-12,17-19,22-24H2,1H3,(H2,47,55)(H,48,58)(H,49,57)(H,50,53)(H,51,56)(H,60,61)/t28-,33?,34+,36?,37?/m1/s1
• InChIKey: SHZSICPFYMFIPP-CCJIATQXSA-N
• XLogP: 3.87
• TPSA: 243.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.82
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2S,4R)-2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4,5-dichlorobenzoic acid?

The IUPAC name of 2-[[2-[(2S,4R)-2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4,5-dichlorobenzoic acid (CID 58705726) is 2-[[2-[(2S,4R)-2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4,5-dichlorobenzoic acid.

What is the SMILES notation for 2-[[2-[(2S,4R)-2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4,5-dichlorobenzoic acid?

The canonical SMILES for 2-[[2-[(2S,4R)-2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4,5-dichlorobenzoic acid is CCCC(NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)C(NC(=O)c1cc(Cl)c(Cl)cc1C(=O)O)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(N)=O)c1ccccc1.

What is the InChIKey of 2-[[2-[(2S,4R)-2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4,5-dichlorobenzoic acid?

The InChIKey is SHZSICPFYMFIPP-CCJIATQXSA-N. The full InChI is InChI=1S/C44H50Cl2N6O10/c1-2-12-33(38(54)42(58)48-22-35(53)50-36(39(47)55)26-15-8-4-9-16-26)49-41(57)34-19-28(62-24-25-13-6-3-7-14-25)23-52(34)43(59)37(27-17-10-5-11-18-27)51-40(56)29-20-31(45)32(46)21-30(29)44(60)61/h3-4,6-9,13-16,20-21,27-28,33-34,36-37H,2,5,10-12,17-19,22-24H2,1H3,(H2,47,55)(H,48,58)(H,49,57)(H,50,53)(H,51,56)(H,60,61)/t28-,33?,34+,36?,37?/m1/s1.

What are the key properties of 2-[[2-[(2S,4R)-2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4,5-dichlorobenzoic acid?

2-[[2-[(2S,4R)-2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4,5-dichlorobenzoic acid has a molecular weight of 893.82 g/mol, XLogP of 3.87, 19 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(2S,4R)-2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4,5-dichlorobenzoic acid is sourced from PubChem (CID 58705726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).