3-[[2-[(2S,4R)-2-[[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-2-benzyl-3-oxopropanoic acid

C44H60N6O10 — CID 58606237

About 3-[[2-[(2S,4R)-2-[[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-2-benzyl-3-oxopropanoic acid

3-[[2-[(2S,4R)-2-[[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-2-benzyl-3-oxopropanoic acid (PubChem CID 58606237) has the molecular formula C44H60N6O10 and a molecular weight of 833.00 g/mol. Its IUPAC name is 3-[[2-[(2S,4R)-2-[[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-2-benzyl-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[(2S,4R)-2-[[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-2-benzyl-3-oxopropanoic acid
• PubChem CID: 58606237
• Molecular Formula: C44H60N6O10
• Molecular Weight: 833.00 g/mol
• Exact Mass: 832.44
• IUPAC Name: 3-[[2-[(2S,4R)-2-[[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-2-benzyl-3-oxopropanoic acid
• SMILES: CCCCC(NC(=O)CNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)C(NC(=O)C(Cc1ccccc1)C(=O)O)C1CCCCC1)C(N)=O
• InChI: InChI=1S/C44H60N6O10/c1-3-5-22-34(39(45)53)47-36(51)25-46-42(56)38(52)33(15-4-2)48-41(55)35-24-31(60-27-29-18-11-7-12-19-29)26-50(35)43(57)37(30-20-13-8-14-21-30)49-40(54)32(44(58)59)23-28-16-9-6-10-17-28/h6-7,9-12,16-19,30-35,37H,3-5,8,13-15,20-27H2,1-2H3,(H2,45,53)(H,46,56)(H,47,51)(H,48,55)(H,49,54)(H,58,59)/t31-,32?,33?,34?,35+,37?/m1/s1
• InChIKey: CSSFZJOKKGAWMF-FQNVCCBHSA-N
• XLogP: 2.31
• TPSA: 243.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.00
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2S,4R)-2-[[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-2-benzyl-3-oxopropanoic acid?

The IUPAC name of 3-[[2-[(2S,4R)-2-[[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-2-benzyl-3-oxopropanoic acid (CID 58606237) is 3-[[2-[(2S,4R)-2-[[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-2-benzyl-3-oxopropanoic acid.

What is the SMILES notation for 3-[[2-[(2S,4R)-2-[[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-2-benzyl-3-oxopropanoic acid?

The canonical SMILES for 3-[[2-[(2S,4R)-2-[[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-2-benzyl-3-oxopropanoic acid is CCCCC(NC(=O)CNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)C(NC(=O)C(Cc1ccccc1)C(=O)O)C1CCCCC1)C(N)=O.

What is the InChIKey of 3-[[2-[(2S,4R)-2-[[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-2-benzyl-3-oxopropanoic acid?

The InChIKey is CSSFZJOKKGAWMF-FQNVCCBHSA-N. The full InChI is InChI=1S/C44H60N6O10/c1-3-5-22-34(39(45)53)47-36(51)25-46-42(56)38(52)33(15-4-2)48-41(55)35-24-31(60-27-29-18-11-7-12-19-29)26-50(35)43(57)37(30-20-13-8-14-21-30)49-40(54)32(44(58)59)23-28-16-9-6-10-17-28/h6-7,9-12,16-19,30-35,37H,3-5,8,13-15,20-27H2,1-2H3,(H2,45,53)(H,46,56)(H,47,51)(H,48,55)(H,49,54)(H,58,59)/t31-,32?,33?,34?,35+,37?/m1/s1.

What are the key properties of 3-[[2-[(2S,4R)-2-[[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-2-benzyl-3-oxopropanoic acid?

3-[[2-[(2S,4R)-2-[[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-2-benzyl-3-oxopropanoic acid has a molecular weight of 833.00 g/mol, XLogP of 2.31, 23 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(2S,4R)-2-[[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-2-benzyl-3-oxopropanoic acid is sourced from PubChem (CID 58606237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).