2-[cyclohexyl-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid

C38H52N4O2 — CID 59076683

About 2-[cyclohexyl-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid

2-[cyclohexyl-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid (PubChem CID 59076683) has the molecular formula C38H52N4O2 and a molecular weight of 596.86 g/mol. Its IUPAC name is 2-[cyclohexyl-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[cyclohexyl-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid
• PubChem CID: 59076683
• Molecular Formula: C38H52N4O2
• Molecular Weight: 596.86 g/mol
• Exact Mass: 596.41
• IUPAC Name: 2-[cyclohexyl-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid
• SMILES: CCn1ncc(CCc2ccccc2)c1C1CCN(C[C@H]2CC(N(CC(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
• InChI: InChI=1S/C38H52N4O2/c1-2-42-38(32(26-39-42)19-18-29-12-6-3-7-13-29)31-20-22-40(23-21-31)27-33-24-35(25-36(33)30-14-8-4-9-15-30)41(28-37(43)44)34-16-10-5-11-17-34/h3-4,6-9,12-15,26,31,33-36H,2,5,10-11,16-25,27-28H2,1H3,(H,43,44)/t33-,35?,36-/m1/s1
• InChIKey: UGPXOPOMCVLVSW-PPPJWZFLSA-N
• XLogP: 7.15
• TPSA: 61.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.86
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid?

The IUPAC name of 2-[cyclohexyl-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid (CID 59076683) is 2-[cyclohexyl-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid.

What is the SMILES notation for 2-[cyclohexyl-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid?

The canonical SMILES for 2-[cyclohexyl-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid is CCn1ncc(CCc2ccccc2)c1C1CCN(C[C@H]2CC(N(CC(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.

What is the InChIKey of 2-[cyclohexyl-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid?

The InChIKey is UGPXOPOMCVLVSW-PPPJWZFLSA-N. The full InChI is InChI=1S/C38H52N4O2/c1-2-42-38(32(26-39-42)19-18-29-12-6-3-7-13-29)31-20-22-40(23-21-31)27-33-24-35(25-36(33)30-14-8-4-9-15-30)41(28-37(43)44)34-16-10-5-11-17-34/h3-4,6-9,12-15,26,31,33-36H,2,5,10-11,16-25,27-28H2,1H3,(H,43,44)/t33-,35?,36-/m1/s1.

What are the key properties of 2-[cyclohexyl-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid?

2-[cyclohexyl-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid has a molecular weight of 596.86 g/mol, XLogP of 7.15, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclohexyl-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid is sourced from PubChem (CID 59076683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).