3-[[2-[2-[[1-[[2-[[carboxy(phenyl)methyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-3-oxopropanoic acid

C39H49N5O11 — CID 21016221

About 3-[[2-[2-[[1-[[2-[[carboxy(phenyl)methyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-3-oxopropanoic acid

3-[[2-[2-[[1-[[2-[[carboxy(phenyl)methyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-3-oxopropanoic acid (PubChem CID 21016221) has the molecular formula C39H49N5O11 and a molecular weight of 763.85 g/mol. Its IUPAC name is 3-[[2-[2-[[1-[[2-[[carboxy(phenyl)methyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[2-[[1-[[2-[[carboxy(phenyl)methyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-3-oxopropanoic acid
• PubChem CID: 21016221
• Molecular Formula: C39H49N5O11
• Molecular Weight: 763.85 g/mol
• Exact Mass: 763.34
• IUPAC Name: 3-[[2-[2-[[1-[[2-[[carboxy(phenyl)methyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-3-oxopropanoic acid
• SMILES: CCCC(NC(=O)C1CC(OCc2ccccc2)CN1C(=O)C(NC(=O)CC(=O)O)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(=O)O)c1ccccc1
• InChI: InChI=1S/C39H49N5O11/c1-2-12-28(35(49)37(51)40-21-31(46)43-34(39(53)54)26-17-10-5-11-18-26)41-36(50)29-19-27(55-23-24-13-6-3-7-14-24)22-44(29)38(52)33(25-15-8-4-9-16-25)42-30(45)20-32(47)48/h3,5-7,10-11,13-14,17-18,25,27-29,33-34H,2,4,8-9,12,15-16,19-23H2,1H3,(H,40,51)(H,41,50)(H,42,45)(H,43,46)(H,47,48)(H,53,54)
• InChIKey: XWBWMVAQKZETSQ-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 237.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.85
LogP ≤ 5	1.62
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-[2-[[1-[[2-[[carboxy(phenyl)methyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-3-oxopropanoic acid?

The IUPAC name of 3-[[2-[2-[[1-[[2-[[carboxy(phenyl)methyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-3-oxopropanoic acid (CID 21016221) is 3-[[2-[2-[[1-[[2-[[carboxy(phenyl)methyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[2-[2-[[1-[[2-[[carboxy(phenyl)methyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-3-oxopropanoic acid?

The canonical SMILES for 3-[[2-[2-[[1-[[2-[[carboxy(phenyl)methyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-3-oxopropanoic acid is CCCC(NC(=O)C1CC(OCc2ccccc2)CN1C(=O)C(NC(=O)CC(=O)O)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(=O)O)c1ccccc1.

What is the InChIKey of 3-[[2-[2-[[1-[[2-[[carboxy(phenyl)methyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-3-oxopropanoic acid?

The InChIKey is XWBWMVAQKZETSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49N5O11/c1-2-12-28(35(49)37(51)40-21-31(46)43-34(39(53)54)26-17-10-5-11-18-26)41-36(50)29-19-27(55-23-24-13-6-3-7-14-24)22-44(29)38(52)33(25-15-8-4-9-16-25)42-30(45)20-32(47)48/h3,5-7,10-11,13-14,17-18,25,27-29,33-34H,2,4,8-9,12,15-16,19-23H2,1H3,(H,40,51)(H,41,50)(H,42,45)(H,43,46)(H,47,48)(H,53,54).

What are the key properties of 3-[[2-[2-[[1-[[2-[[carboxy(phenyl)methyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-3-oxopropanoic acid?

3-[[2-[2-[[1-[[2-[[carboxy(phenyl)methyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-3-oxopropanoic acid has a molecular weight of 763.85 g/mol, XLogP of 1.62, 19 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2-[[1-[[2-[[carboxy(phenyl)methyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 21016221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).