(2R)-2-[(3S,4S)-3-[[4-[3-[4-(aminomethyl)phenyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid

C36H49N5O2 — CID 516346

About (2R)-2-[(3S,4S)-3-[[4-[3-[4-(aminomethyl)phenyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid

(2R)-2-[(3S,4S)-3-[[4-[3-[4-(aminomethyl)phenyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid (PubChem CID 516346) has the molecular formula C36H49N5O2 and a molecular weight of 583.82 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-[3-[4-(aminomethyl)phenyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid.

Molecular Properties

• Compound Name: (2R)-2-[(3S,4S)-3-[[4-[3-[4-(aminomethyl)phenyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
• PubChem CID: 516346
• Molecular Formula: C36H49N5O2
• Molecular Weight: 583.82 g/mol
• Exact Mass: 583.39
• IUPAC Name: (2R)-2-[(3S,4S)-3-[[4-[3-[4-(aminomethyl)phenyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
• SMILES: CCn1nc(-c2ccc(CN)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
• InChI: InChI=1S/C36H49N5O2/c1-2-41-34(21-33(38-41)28-15-13-26(22-37)14-16-28)29-17-19-39(20-18-29)23-31-24-40(25-32(31)27-9-5-3-6-10-27)35(36(42)43)30-11-7-4-8-12-30/h3,5-6,9-10,13-16,21,29-32,35H,2,4,7-8,11-12,17-20,22-25,37H2,1H3,(H,42,43)/t31-,32+,35+/m0/s1
• InChIKey: YJMFAXOJBXHJLD-GTXBZULCSA-N
• XLogP: 5.96
• TPSA: 87.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.82
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[3-[4-(aminomethyl)phenyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?

The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[3-[4-(aminomethyl)phenyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid (CID 516346) is (2R)-2-[(3S,4S)-3-[[4-[3-[4-(aminomethyl)phenyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid.

What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-[3-[4-(aminomethyl)phenyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?

The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-[3-[4-(aminomethyl)phenyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid is CCn1nc(-c2ccc(CN)cc2)cc1C1CCN(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-[3-[4-(aminomethyl)phenyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?

The InChIKey is YJMFAXOJBXHJLD-GTXBZULCSA-N. The full InChI is InChI=1S/C36H49N5O2/c1-2-41-34(21-33(38-41)28-15-13-26(22-37)14-16-28)29-17-19-39(20-18-29)23-31-24-40(25-32(31)27-9-5-3-6-10-27)35(36(42)43)30-11-7-4-8-12-30/h3,5-6,9-10,13-16,21,29-32,35H,2,4,7-8,11-12,17-20,22-25,37H2,1H3,(H,42,43)/t31-,32+,35+/m0/s1.

What are the key properties of (2R)-2-[(3S,4S)-3-[[4-[3-[4-(aminomethyl)phenyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?

(2R)-2-[(3S,4S)-3-[[4-[3-[4-(aminomethyl)phenyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid has a molecular weight of 583.82 g/mol, XLogP of 5.96, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3S,4S)-3-[[4-[3-[4-(aminomethyl)phenyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid is sourced from PubChem (CID 516346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).