(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-methoxy-4-(6-methoxynaphthalen-2-yl)pyrrolidine-2-carboxylic acid

C29H38N2O7 — CID 59271661

About (2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-methoxy-4-(6-methoxynaphthalen-2-yl)pyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-methoxy-4-(6-methoxynaphthalen-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 59271661) has the molecular formula C29H38N2O7 and a molecular weight of 526.63 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-methoxy-4-(6-methoxynaphthalen-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-methoxy-4-(6-methoxynaphthalen-2-yl)pyrrolidine-2-carboxylic acid
• PubChem CID: 59271661
• Molecular Formula: C29H38N2O7
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.27
• IUPAC Name: (2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-methoxy-4-(6-methoxynaphthalen-2-yl)pyrrolidine-2-carboxylic acid
• SMILES: COc1ccc2cc([C@]3(OC)C[C@@H](C(=O)O)N(C(=O)[C@@H](NC(=O)OC4CCCC4)C(C)(C)C)C3)ccc2c1
• InChI: InChI=1S/C29H38N2O7/c1-28(2,3)24(30-27(35)38-21-8-6-7-9-21)25(32)31-17-29(37-5,16-23(31)26(33)34)20-12-10-19-15-22(36-4)13-11-18(19)14-20/h10-15,21,23-24H,6-9,16-17H2,1-5H3,(H,30,35)(H,33,34)/t23-,24+,29-/m0/s1
• InChIKey: JCPBMPJXFILXGA-IRYADYCUSA-N
• XLogP: 4.46
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-methoxy-4-(6-methoxynaphthalen-2-yl)pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-methoxy-4-(6-methoxynaphthalen-2-yl)pyrrolidine-2-carboxylic acid (CID 59271661) is (2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-methoxy-4-(6-methoxynaphthalen-2-yl)pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-methoxy-4-(6-methoxynaphthalen-2-yl)pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-methoxy-4-(6-methoxynaphthalen-2-yl)pyrrolidine-2-carboxylic acid is COc1ccc2cc([C@]3(OC)C[C@@H](C(=O)O)N(C(=O)[C@@H](NC(=O)OC4CCCC4)C(C)(C)C)C3)ccc2c1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-methoxy-4-(6-methoxynaphthalen-2-yl)pyrrolidine-2-carboxylic acid?

The InChIKey is JCPBMPJXFILXGA-IRYADYCUSA-N. The full InChI is InChI=1S/C29H38N2O7/c1-28(2,3)24(30-27(35)38-21-8-6-7-9-21)25(32)31-17-29(37-5,16-23(31)26(33)34)20-12-10-19-15-22(36-4)13-11-18(19)14-20/h10-15,21,23-24H,6-9,16-17H2,1-5H3,(H,30,35)(H,33,34)/t23-,24+,29-/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-methoxy-4-(6-methoxynaphthalen-2-yl)pyrrolidine-2-carboxylic acid?

(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-methoxy-4-(6-methoxynaphthalen-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 526.63 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-methoxy-4-(6-methoxynaphthalen-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59271661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).