benzene;2-[cyclohexyl-[(3R)-3-[[4-[3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid

C35H52N2O2 — CID 142033378

About benzene;2-[cyclohexyl-[(3R)-3-[[4-[3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid

benzene;2-[cyclohexyl-[(3R)-3-[[4-[3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid (PubChem CID 142033378) has the molecular formula C35H52N2O2 and a molecular weight of 532.81 g/mol. Its IUPAC name is benzene;2-[cyclohexyl-[(3R)-3-[[4-[3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid.

Molecular Properties

• Compound Name: benzene;2-[cyclohexyl-[(3R)-3-[[4-[3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid
• PubChem CID: 142033378
• Molecular Formula: C35H52N2O2
• Molecular Weight: 532.81 g/mol
• Exact Mass: 532.40
• IUPAC Name: benzene;2-[cyclohexyl-[(3R)-3-[[4-[3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid
• SMILES: Cc1ccc(CCCC2CCN(C[C@@H]3CCC(N(CC(=O)O)C4CCCCC4)C3)CC2)cc1.c1ccccc1
• InChI: InChI=1S/C29H46N2O2.C6H6/c1-23-10-12-24(13-11-23)6-5-7-25-16-18-30(19-17-25)21-26-14-15-28(20-26)31(22-29(32)33)27-8-3-2-4-9-27;1-2-4-6-5-3-1/h10-13,25-28H,2-9,14-22H2,1H3,(H,32,33);1-6H/t26-,28?;/m1./s1
• InChIKey: QGGMZXZBMFMCIK-UFTHRRPOSA-N
• XLogP: 7.60
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.81
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of benzene;2-[cyclohexyl-[(3R)-3-[[4-[3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid?

The IUPAC name of benzene;2-[cyclohexyl-[(3R)-3-[[4-[3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid (CID 142033378) is benzene;2-[cyclohexyl-[(3R)-3-[[4-[3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid.

What is the SMILES notation for benzene;2-[cyclohexyl-[(3R)-3-[[4-[3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid?

The canonical SMILES for benzene;2-[cyclohexyl-[(3R)-3-[[4-[3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid is Cc1ccc(CCCC2CCN(C[C@@H]3CCC(N(CC(=O)O)C4CCCCC4)C3)CC2)cc1.c1ccccc1.

What is the InChIKey of benzene;2-[cyclohexyl-[(3R)-3-[[4-[3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid?

The InChIKey is QGGMZXZBMFMCIK-UFTHRRPOSA-N. The full InChI is InChI=1S/C29H46N2O2.C6H6/c1-23-10-12-24(13-11-23)6-5-7-25-16-18-30(19-17-25)21-26-14-15-28(20-26)31(22-29(32)33)27-8-3-2-4-9-27;1-2-4-6-5-3-1/h10-13,25-28H,2-9,14-22H2,1H3,(H,32,33);1-6H/t26-,28?;/m1./s1.

What are the key properties of benzene;2-[cyclohexyl-[(3R)-3-[[4-[3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid?

benzene;2-[cyclohexyl-[(3R)-3-[[4-[3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid has a molecular weight of 532.81 g/mol, XLogP of 7.60, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;2-[cyclohexyl-[(3R)-3-[[4-[3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid is sourced from PubChem (CID 142033378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).