(2R)-2-[(3S,4S)-3-[[4-[(4-cyanophenyl)methylcarbamoyl-methylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid

C34H45N5O3 — CID 59895070

About (2R)-2-[(3S,4S)-3-[[4-[(4-cyanophenyl)methylcarbamoyl-methylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid

(2R)-2-[(3S,4S)-3-[[4-[(4-cyanophenyl)methylcarbamoyl-methylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid (PubChem CID 59895070) has the molecular formula C34H45N5O3 and a molecular weight of 571.77 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-[(4-cyanophenyl)methylcarbamoyl-methylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid.

Molecular Properties

• Compound Name: (2R)-2-[(3S,4S)-3-[[4-[(4-cyanophenyl)methylcarbamoyl-methylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
• PubChem CID: 59895070
• Molecular Formula: C34H45N5O3
• Molecular Weight: 571.77 g/mol
• Exact Mass: 571.35
• IUPAC Name: (2R)-2-[(3S,4S)-3-[[4-[(4-cyanophenyl)methylcarbamoyl-methylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
• SMILES: CN(C(=O)NCc1ccc(C#N)cc1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
• InChI: InChI=1S/C34H45N5O3/c1-37(34(42)36-21-26-14-12-25(20-35)13-15-26)30-16-18-38(19-17-30)22-29-23-39(24-31(29)27-8-4-2-5-9-27)32(33(40)41)28-10-6-3-7-11-28/h2,4-5,8-9,12-15,28-32H,3,6-7,10-11,16-19,21-24H2,1H3,(H,36,42)(H,40,41)/t29-,31+,32+/m0/s1
• InChIKey: OVDCQMDQHCPRJA-JIZBBPSKSA-N
• XLogP: 4.91
• TPSA: 99.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.77
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[(4-cyanophenyl)methylcarbamoyl-methylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid (CID 59895070) is (2R)-2-[(3S,4S)-3-[[4-[(4-cyanophenyl)methylcarbamoyl-methylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid.

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

The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-[(4-cyanophenyl)methylcarbamoyl-methylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid is CN(C(=O)NCc1ccc(C#N)cc1)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-[(4-cyanophenyl)methylcarbamoyl-methylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?

The InChIKey is OVDCQMDQHCPRJA-JIZBBPSKSA-N. The full InChI is InChI=1S/C34H45N5O3/c1-37(34(42)36-21-26-14-12-25(20-35)13-15-26)30-16-18-38(19-17-30)22-29-23-39(24-31(29)27-8-4-2-5-9-27)32(33(40)41)28-10-6-3-7-11-28/h2,4-5,8-9,12-15,28-32H,3,6-7,10-11,16-19,21-24H2,1H3,(H,36,42)(H,40,41)/t29-,31+,32+/m0/s1.

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

(2R)-2-[(3S,4S)-3-[[4-[(4-cyanophenyl)methylcarbamoyl-methylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid has a molecular weight of 571.77 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3S,4S)-3-[[4-[(4-cyanophenyl)methylcarbamoyl-methylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid is sourced from PubChem (CID 59895070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).