(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[ethyl(2-phenylethoxycarbonyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid

C35H49N3O4 — CID 59895060

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

(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[ethyl(2-phenylethoxycarbonyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (PubChem CID 59895060) has the molecular formula C35H49N3O4 and a molecular weight of 575.79 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[ethyl(2-phenylethoxycarbonyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[ethyl(2-phenylethoxycarbonyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
• PubChem CID: 59895060
• Molecular Formula: C35H49N3O4
• Molecular Weight: 575.79 g/mol
• Exact Mass: 575.37
• IUPAC Name: (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[ethyl(2-phenylethoxycarbonyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
• SMILES: CCN(C(=O)OCCc1ccccc1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
• InChI: InChI=1S/C35H49N3O4/c1-2-38(35(41)42-23-20-27-12-6-3-7-13-27)31-18-21-36(22-19-31)24-30-25-37(26-32(30)28-14-8-4-9-15-28)33(34(39)40)29-16-10-5-11-17-29/h3-4,6-9,12-15,29-33H,2,5,10-11,16-26H2,1H3,(H,39,40)/t30-,32+,33+/m0/s1
• InChIKey: KWKCPFUGTYXIDB-FCIJAXDVSA-N
• XLogP: 5.90
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.79
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[ethyl(2-phenylethoxycarbonyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (CID 59895060) is (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[ethyl(2-phenylethoxycarbonyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.

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

The canonical SMILES for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[ethyl(2-phenylethoxycarbonyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is CCN(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-cyclohexyl-2-[(3S,4S)-3-[[4-[ethyl(2-phenylethoxycarbonyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?

The InChIKey is KWKCPFUGTYXIDB-FCIJAXDVSA-N. The full InChI is InChI=1S/C35H49N3O4/c1-2-38(35(41)42-23-20-27-12-6-3-7-13-27)31-18-21-36(22-19-31)24-30-25-37(26-32(30)28-14-8-4-9-15-28)33(34(39)40)29-16-10-5-11-17-29/h3-4,6-9,12-15,29-33H,2,5,10-11,16-26H2,1H3,(H,39,40)/t30-,32+,33+/m0/s1.

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

(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[ethyl(2-phenylethoxycarbonyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid has a molecular weight of 575.79 g/mol, XLogP of 5.90, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[ethyl(2-phenylethoxycarbonyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 59895060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).