1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)pentanoyl]-4-methoxypyrrolidine-2-carboxylic acid

C30H40N2O6 — CID 68797694

About 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)pentanoyl]-4-methoxypyrrolidine-2-carboxylic acid

1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)pentanoyl]-4-methoxypyrrolidine-2-carboxylic acid (PubChem CID 68797694) has the molecular formula C30H40N2O6 and a molecular weight of 524.66 g/mol. Its IUPAC name is 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)pentanoyl]-4-methoxypyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)pentanoyl]-4-methoxypyrrolidine-2-carboxylic acid
• PubChem CID: 68797694
• Molecular Formula: C30H40N2O6
• Molecular Weight: 524.66 g/mol
• Exact Mass: 524.29
• IUPAC Name: 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)pentanoyl]-4-methoxypyrrolidine-2-carboxylic acid
• SMILES: COC1CC(C(=O)O)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C(C)c2ccc(-c3ccccc3)cc2)C1
• InChI: InChI=1S/C30H40N2O6/c1-19(20-13-15-22(16-14-20)21-11-9-8-10-12-21)30(5,6)25(31-28(36)38-29(2,3)4)26(33)32-18-23(37-7)17-24(32)27(34)35/h8-16,19,23-25H,17-18H2,1-7H3,(H,31,36)(H,34,35)
• InChIKey: HIRSGWPAGBMARH-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.66
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)pentanoyl]-4-methoxypyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)pentanoyl]-4-methoxypyrrolidine-2-carboxylic acid (CID 68797694) is 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)pentanoyl]-4-methoxypyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)pentanoyl]-4-methoxypyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)pentanoyl]-4-methoxypyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C(C)c2ccc(-c3ccccc3)cc2)C1.

What is the InChIKey of 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)pentanoyl]-4-methoxypyrrolidine-2-carboxylic acid?

The InChIKey is HIRSGWPAGBMARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O6/c1-19(20-13-15-22(16-14-20)21-11-9-8-10-12-21)30(5,6)25(31-28(36)38-29(2,3)4)26(33)32-18-23(37-7)17-24(32)27(34)35/h8-16,19,23-25H,17-18H2,1-7H3,(H,31,36)(H,34,35).

What are the key properties of 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)pentanoyl]-4-methoxypyrrolidine-2-carboxylic acid?

1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)pentanoyl]-4-methoxypyrrolidine-2-carboxylic acid has a molecular weight of 524.66 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)pentanoyl]-4-methoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68797694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).