2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[methylsulfonyl(thiophen-2-ylmethyl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid

C31H34Cl2N2O5S2 — CID 67998751

About 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[methylsulfonyl(thiophen-2-ylmethyl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid

2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[methylsulfonyl(thiophen-2-ylmethyl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 67998751) has the molecular formula C31H34Cl2N2O5S2 and a molecular weight of 649.66 g/mol. Its IUPAC name is 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[methylsulfonyl(thiophen-2-ylmethyl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[methylsulfonyl(thiophen-2-ylmethyl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 67998751
• Molecular Formula: C31H34Cl2N2O5S2
• Molecular Weight: 649.66 g/mol
• Exact Mass: 648.13
• IUPAC Name: 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[methylsulfonyl(thiophen-2-ylmethyl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• SMILES: CC1(CC(=O)O)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CN(Cc2cccs2)S(C)(=O)=O)C2CC2)C1=O
• InChI: InChI=1S/C31H34Cl2N2O5S2/c1-31(17-28(36)37)16-26(22-5-3-6-24(33)15-22)29(21-10-12-23(32)13-11-21)35(30(31)38)27(20-8-9-20)19-34(42(2,39)40)18-25-7-4-14-41-25/h3-7,10-15,20,26-27,29H,8-9,16-19H2,1-2H3,(H,36,37)
• InChIKey: ZEZSLCXUXYDVBE-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.66
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[methylsulfonyl(thiophen-2-ylmethyl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The IUPAC name of 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[methylsulfonyl(thiophen-2-ylmethyl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 67998751) is 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[methylsulfonyl(thiophen-2-ylmethyl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[methylsulfonyl(thiophen-2-ylmethyl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The canonical SMILES for 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[methylsulfonyl(thiophen-2-ylmethyl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is CC1(CC(=O)O)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CN(Cc2cccs2)S(C)(=O)=O)C2CC2)C1=O.

What is the InChIKey of 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[methylsulfonyl(thiophen-2-ylmethyl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The InChIKey is ZEZSLCXUXYDVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2N2O5S2/c1-31(17-28(36)37)16-26(22-5-3-6-24(33)15-22)29(21-10-12-23(32)13-11-21)35(30(31)38)27(20-8-9-20)19-34(42(2,39)40)18-25-7-4-14-41-25/h3-7,10-15,20,26-27,29H,8-9,16-19H2,1-2H3,(H,36,37).

What are the key properties of 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[methylsulfonyl(thiophen-2-ylmethyl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[methylsulfonyl(thiophen-2-ylmethyl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 649.66 g/mol, XLogP of 6.83, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[methylsulfonyl(thiophen-2-ylmethyl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 67998751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).