(2R)-2-[(3S,4S)-3-[[4-[butyl(2-phenylethoxycarbonyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid

C37H53N3O4 — CID 59895022

About (2R)-2-[(3S,4S)-3-[[4-[butyl(2-phenylethoxycarbonyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid

(2R)-2-[(3S,4S)-3-[[4-[butyl(2-phenylethoxycarbonyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid (PubChem CID 59895022) has the molecular formula C37H53N3O4 and a molecular weight of 603.85 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-[butyl(2-phenylethoxycarbonyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid.

Molecular Properties

• Compound Name: (2R)-2-[(3S,4S)-3-[[4-[butyl(2-phenylethoxycarbonyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
• PubChem CID: 59895022
• Molecular Formula: C37H53N3O4
• Molecular Weight: 603.85 g/mol
• Exact Mass: 603.40
• IUPAC Name: (2R)-2-[(3S,4S)-3-[[4-[butyl(2-phenylethoxycarbonyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
• SMILES: CCCCN(C(=O)OCCc1ccccc1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
• InChI: InChI=1S/C37H53N3O4/c1-2-3-22-40(37(43)44-25-21-29-13-7-4-8-14-29)33-19-23-38(24-20-33)26-32-27-39(28-34(32)30-15-9-5-10-16-30)35(36(41)42)31-17-11-6-12-18-31/h4-5,7-10,13-16,31-35H,2-3,6,11-12,17-28H2,1H3,(H,41,42)/t32-,34+,35+/m0/s1
• InChIKey: JXSMOMGEZIGTDM-RRKBCBNCSA-N
• XLogP: 6.68
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.85
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[butyl(2-phenylethoxycarbonyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?

The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[butyl(2-phenylethoxycarbonyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid (CID 59895022) is (2R)-2-[(3S,4S)-3-[[4-[butyl(2-phenylethoxycarbonyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid.

What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-[butyl(2-phenylethoxycarbonyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?

The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-[butyl(2-phenylethoxycarbonyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid is CCCCN(C(=O)OCCc1ccccc1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.

What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-[butyl(2-phenylethoxycarbonyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?

The InChIKey is JXSMOMGEZIGTDM-RRKBCBNCSA-N. The full InChI is InChI=1S/C37H53N3O4/c1-2-3-22-40(37(43)44-25-21-29-13-7-4-8-14-29)33-19-23-38(24-20-33)26-32-27-39(28-34(32)30-15-9-5-10-16-30)35(36(41)42)31-17-11-6-12-18-31/h4-5,7-10,13-16,31-35H,2-3,6,11-12,17-28H2,1H3,(H,41,42)/t32-,34+,35+/m0/s1.

What are the key properties of (2R)-2-[(3S,4S)-3-[[4-[butyl(2-phenylethoxycarbonyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?

(2R)-2-[(3S,4S)-3-[[4-[butyl(2-phenylethoxycarbonyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid has a molecular weight of 603.85 g/mol, XLogP of 6.68, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3S,4S)-3-[[4-[butyl(2-phenylethoxycarbonyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid is sourced from PubChem (CID 59895022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).