2-cyclopentyl-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoic acid

C38H47NO6 — CID 67098004

About 2-cyclopentyl-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoic acid

2-cyclopentyl-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoic acid (PubChem CID 67098004) has the molecular formula C38H47NO6 and a molecular weight of 613.80 g/mol. Its IUPAC name is 2-cyclopentyl-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-cyclopentyl-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoic acid
• PubChem CID: 67098004
• Molecular Formula: C38H47NO6
• Molecular Weight: 613.80 g/mol
• Exact Mass: 613.34
• IUPAC Name: 2-cyclopentyl-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoic acid
• SMILES: CC(C)(C)OC(=O)N(CCc1ccc(-c2ccc(C(=O)O)c(C3CCCC3)c2)cc1)C[C@H](OC1CCCCO1)c1ccccc1
• InChI: InChI=1S/C38H47NO6/c1-38(2,3)45-37(42)39(26-34(30-13-5-4-6-14-30)44-35-15-9-10-24-43-35)23-22-27-16-18-28(19-17-27)31-20-21-32(36(40)41)33(25-31)29-11-7-8-12-29/h4-6,13-14,16-21,25,29,34-35H,7-12,15,22-24,26H2,1-3H3,(H,40,41)/t34-,35?/m0/s1
• InChIKey: QRXDYQZPDRGICM-SFCXHYMASA-N
• XLogP: 8.77
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.80
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoic acid?

The IUPAC name of 2-cyclopentyl-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoic acid (CID 67098004) is 2-cyclopentyl-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoic acid.

What is the SMILES notation for 2-cyclopentyl-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoic acid?

The canonical SMILES for 2-cyclopentyl-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoic acid is CC(C)(C)OC(=O)N(CCc1ccc(-c2ccc(C(=O)O)c(C3CCCC3)c2)cc1)C[C@H](OC1CCCCO1)c1ccccc1.

What is the InChIKey of 2-cyclopentyl-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoic acid?

The InChIKey is QRXDYQZPDRGICM-SFCXHYMASA-N. The full InChI is InChI=1S/C38H47NO6/c1-38(2,3)45-37(42)39(26-34(30-13-5-4-6-14-30)44-35-15-9-10-24-43-35)23-22-27-16-18-28(19-17-27)31-20-21-32(36(40)41)33(25-31)29-11-7-8-12-29/h4-6,13-14,16-21,25,29,34-35H,7-12,15,22-24,26H2,1-3H3,(H,40,41)/t34-,35?/m0/s1.

What are the key properties of 2-cyclopentyl-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoic acid?

2-cyclopentyl-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoic acid has a molecular weight of 613.80 g/mol, XLogP of 8.77, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopentyl-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoic acid is sourced from PubChem (CID 67098004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).