1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxycarbonylphenyl]-2-oxoethyl]pyrrolidine-2-carboxylic acid

C29H38N2O10 — CID 150053212

About 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxycarbonylphenyl]-2-oxoethyl]pyrrolidine-2-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxycarbonylphenyl]-2-oxoethyl]pyrrolidine-2-carboxylic acid (PubChem CID 150053212) has the molecular formula C29H38N2O10 and a molecular weight of 574.63 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxycarbonylphenyl]-2-oxoethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxycarbonylphenyl]-2-oxoethyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 150053212
• Molecular Formula: C29H38N2O10
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.25
• IUPAC Name: 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxycarbonylphenyl]-2-oxoethyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCCC1C(=O)OC(=O)c1ccc(C(=O)CC2(C(=O)O)CCCN2C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C29H38N2O10/c1-27(2,3)40-25(37)30-15-7-9-20(30)23(34)39-22(33)19-12-10-18(11-13-19)21(32)17-29(24(35)36)14-8-16-31(29)26(38)41-28(4,5)6/h10-13,20H,7-9,14-17H2,1-6H3,(H,35,36)
• InChIKey: DLTBDXLGQSDXPX-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 156.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.63
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxycarbonylphenyl]-2-oxoethyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxycarbonylphenyl]-2-oxoethyl]pyrrolidine-2-carboxylic acid (CID 150053212) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxycarbonylphenyl]-2-oxoethyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxycarbonylphenyl]-2-oxoethyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxycarbonylphenyl]-2-oxoethyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCCC1C(=O)OC(=O)c1ccc(C(=O)CC2(C(=O)O)CCCN2C(=O)OC(C)(C)C)cc1.

What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxycarbonylphenyl]-2-oxoethyl]pyrrolidine-2-carboxylic acid?

The InChIKey is DLTBDXLGQSDXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O10/c1-27(2,3)40-25(37)30-15-7-9-20(30)23(34)39-22(33)19-12-10-18(11-13-19)21(32)17-29(24(35)36)14-8-16-31(29)26(38)41-28(4,5)6/h10-13,20H,7-9,14-17H2,1-6H3,(H,35,36).

What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxycarbonylphenyl]-2-oxoethyl]pyrrolidine-2-carboxylic acid?

1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxycarbonylphenyl]-2-oxoethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 574.63 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxycarbonylphenyl]-2-oxoethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 150053212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).