2-[[2-[(2S,4R)-2-[[1-[[2-[[(1R)-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]benzoic acid

C44H52N6O10 — CID 58605428

About 2-[[2-[(2S,4R)-2-[[1-[[2-[[(1R)-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]benzoic acid

2-[[2-[(2S,4R)-2-[[1-[[2-[[(1R)-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]benzoic acid (PubChem CID 58605428) has the molecular formula C44H52N6O10 and a molecular weight of 824.93 g/mol. Its IUPAC name is 2-[[2-[(2S,4R)-2-[[1-[[2-[[(1R)-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]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[(2S,4R)-2-[[1-[[2-[[(1R)-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]benzoic acid
• PubChem CID: 58605428
• Molecular Formula: C44H52N6O10
• Molecular Weight: 824.93 g/mol
• Exact Mass: 824.37
• IUPAC Name: 2-[[2-[(2S,4R)-2-[[1-[[2-[[(1R)-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]benzoic acid
• SMILES: CCCC(NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)C(NC(=O)c1ccccc1C(=O)O)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@@H](C(N)=O)c1ccccc1
• InChI: InChI=1S/C44H52N6O10/c1-2-14-33(38(52)42(56)46-24-35(51)48-36(39(45)53)28-17-8-4-9-18-28)47-41(55)34-23-30(60-26-27-15-6-3-7-16-27)25-50(34)43(57)37(29-19-10-5-11-20-29)49-40(54)31-21-12-13-22-32(31)44(58)59/h3-4,6-9,12-13,15-18,21-22,29-30,33-34,36-37H,2,5,10-11,14,19-20,23-26H2,1H3,(H2,45,53)(H,46,56)(H,47,55)(H,48,51)(H,49,54)(H,58,59)/t30-,33?,34+,36-,37?/m1/s1
• InChIKey: KTVOKUCEJLUMTP-HRQNEUDJSA-N
• XLogP: 2.56
• TPSA: 243.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.93
LogP ≤ 5	2.56
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-[[(1R)-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]benzoic acid?

The IUPAC name of 2-[[2-[(2S,4R)-2-[[1-[[2-[[(1R)-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]benzoic acid (CID 58605428) is 2-[[2-[(2S,4R)-2-[[1-[[2-[[(1R)-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]benzoic acid.

What is the SMILES notation for 2-[[2-[(2S,4R)-2-[[1-[[2-[[(1R)-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]benzoic acid?

The canonical SMILES for 2-[[2-[(2S,4R)-2-[[1-[[2-[[(1R)-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]benzoic acid is CCCC(NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)C(NC(=O)c1ccccc1C(=O)O)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@@H](C(N)=O)c1ccccc1.

What is the InChIKey of 2-[[2-[(2S,4R)-2-[[1-[[2-[[(1R)-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]benzoic acid?

The InChIKey is KTVOKUCEJLUMTP-HRQNEUDJSA-N. The full InChI is InChI=1S/C44H52N6O10/c1-2-14-33(38(52)42(56)46-24-35(51)48-36(39(45)53)28-17-8-4-9-18-28)47-41(55)34-23-30(60-26-27-15-6-3-7-16-27)25-50(34)43(57)37(29-19-10-5-11-20-29)49-40(54)31-21-12-13-22-32(31)44(58)59/h3-4,6-9,12-13,15-18,21-22,29-30,33-34,36-37H,2,5,10-11,14,19-20,23-26H2,1H3,(H2,45,53)(H,46,56)(H,47,55)(H,48,51)(H,49,54)(H,58,59)/t30-,33?,34+,36-,37?/m1/s1.

What are the key properties of 2-[[2-[(2S,4R)-2-[[1-[[2-[[(1R)-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]benzoic acid?

2-[[2-[(2S,4R)-2-[[1-[[2-[[(1R)-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]benzoic acid has a molecular weight of 824.93 g/mol, XLogP of 2.56, 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-[[(1R)-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]benzoic acid is sourced from PubChem (CID 58605428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).