(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid

C33H41ClN4O2 — CID 44565762

About (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid

(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid (PubChem CID 44565762) has the molecular formula C33H41ClN4O2 and a molecular weight of 561.17 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid
• PubChem CID: 44565762
• Molecular Formula: C33H41ClN4O2
• Molecular Weight: 561.17 g/mol
• Exact Mass: 560.29
• IUPAC Name: (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid
• SMILES: O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3[nH]c(Cc4ccccc4)nc3Cl)CC2)[C@@H](c2ccccc2)C1
• InChI: InChI=1S/C33H41ClN4O2/c34-32-31(35-30(36-32)19-24-8-3-1-4-9-24)26-14-16-37(17-15-26)20-27-21-38(22-28(27)25-12-5-2-6-13-25)29(33(39)40)18-23-10-7-11-23/h1-6,8-9,12-13,23,26-29H,7,10-11,14-22H2,(H,35,36)(H,39,40)/t27-,28+,29+/m0/s1
• InChIKey: YMDOMKSTYDVLJM-ZGIBFIJWSA-N
• XLogP: 6.19
• TPSA: 72.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.17
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid?

The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid (CID 44565762) is (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid.

What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid?

The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid is O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3[nH]c(Cc4ccccc4)nc3Cl)CC2)[C@@H](c2ccccc2)C1.

What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid?

The InChIKey is YMDOMKSTYDVLJM-ZGIBFIJWSA-N. The full InChI is InChI=1S/C33H41ClN4O2/c34-32-31(35-30(36-32)19-24-8-3-1-4-9-24)26-14-16-37(17-15-26)20-27-21-38(22-28(27)25-12-5-2-6-13-25)29(33(39)40)18-23-10-7-11-23/h1-6,8-9,12-13,23,26-29H,7,10-11,14-22H2,(H,35,36)(H,39,40)/t27-,28+,29+/m0/s1.

What are the key properties of (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid?

(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid has a molecular weight of 561.17 g/mol, XLogP of 6.19, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid is sourced from PubChem (CID 44565762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).