(3R,6S)-3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[2-(3-methoxyphenyl)ethyl-sulfinatoamino]ethyl]-3-methyl-2-oxopiperidine

C34H37Cl2N2O6S- — CID 170188507

About (3R,6S)-3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[2-(3-methoxyphenyl)ethyl-sulfinatoamino]ethyl]-3-methyl-2-oxopiperidine

(3R,6S)-3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[2-(3-methoxyphenyl)ethyl-sulfinatoamino]ethyl]-3-methyl-2-oxopiperidine (PubChem CID 170188507) has the molecular formula C34H37Cl2N2O6S- and a molecular weight of 672.65 g/mol. Its IUPAC name is (3R,6S)-3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[2-(3-methoxyphenyl)ethyl-sulfinatoamino]ethyl]-3-methyl-2-oxopiperidine.

Molecular Properties

• Compound Name: (3R,6S)-3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[2-(3-methoxyphenyl)ethyl-sulfinatoamino]ethyl]-3-methyl-2-oxopiperidine
• PubChem CID: 170188507
• Molecular Formula: C34H37Cl2N2O6S-
• Molecular Weight: 672.65 g/mol
• Exact Mass: 671.18
• IUPAC Name: (3R,6S)-3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[2-(3-methoxyphenyl)ethyl-sulfinatoamino]ethyl]-3-methyl-2-oxopiperidine
• SMILES: COc1cccc(CCN(CC(C2CC2)N2C(=O)[C@@](C)(CC(=O)O)CC(c3cccc(Cl)c3)[C@H]2c2ccc(Cl)cc2)S(=O)[O-])c1
• InChI: InChI=1S/C34H38Cl2N2O6S/c1-34(20-31(39)40)19-29(25-6-4-7-27(36)18-25)32(24-11-13-26(35)14-12-24)38(33(34)41)30(23-9-10-23)21-37(45(42)43)16-15-22-5-3-8-28(17-22)44-2/h3-8,11-14,17-18,23,29-30,32H,9-10,15-16,19-21H2,1-2H3,(H,39,40)(H,42,43)/p-1/t29?,30?,32-,34-/m1/s1
• InChIKey: DOXCQTIFVUFHPH-SVQCPOKUSA-M
• XLogP: 6.66
• TPSA: 110.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.65
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[2-(3-methoxyphenyl)ethyl-sulfinatoamino]ethyl]-3-methyl-2-oxopiperidine?

The IUPAC name of (3R,6S)-3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[2-(3-methoxyphenyl)ethyl-sulfinatoamino]ethyl]-3-methyl-2-oxopiperidine (CID 170188507) is (3R,6S)-3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[2-(3-methoxyphenyl)ethyl-sulfinatoamino]ethyl]-3-methyl-2-oxopiperidine.

What is the SMILES notation for (3R,6S)-3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[2-(3-methoxyphenyl)ethyl-sulfinatoamino]ethyl]-3-methyl-2-oxopiperidine?

The canonical SMILES for (3R,6S)-3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[2-(3-methoxyphenyl)ethyl-sulfinatoamino]ethyl]-3-methyl-2-oxopiperidine is COc1cccc(CCN(CC(C2CC2)N2C(=O)[C@@](C)(CC(=O)O)CC(c3cccc(Cl)c3)[C@H]2c2ccc(Cl)cc2)S(=O)[O-])c1.

What is the InChIKey of (3R,6S)-3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[2-(3-methoxyphenyl)ethyl-sulfinatoamino]ethyl]-3-methyl-2-oxopiperidine?

The InChIKey is DOXCQTIFVUFHPH-SVQCPOKUSA-M. The full InChI is InChI=1S/C34H38Cl2N2O6S/c1-34(20-31(39)40)19-29(25-6-4-7-27(36)18-25)32(24-11-13-26(35)14-12-24)38(33(34)41)30(23-9-10-23)21-37(45(42)43)16-15-22-5-3-8-28(17-22)44-2/h3-8,11-14,17-18,23,29-30,32H,9-10,15-16,19-21H2,1-2H3,(H,39,40)(H,42,43)/p-1/t29?,30?,32-,34-/m1/s1.

What are the key properties of (3R,6S)-3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[2-(3-methoxyphenyl)ethyl-sulfinatoamino]ethyl]-3-methyl-2-oxopiperidine?

(3R,6S)-3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[2-(3-methoxyphenyl)ethyl-sulfinatoamino]ethyl]-3-methyl-2-oxopiperidine has a molecular weight of 672.65 g/mol, XLogP of 6.66, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S)-3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[2-(3-methoxyphenyl)ethyl-sulfinatoamino]ethyl]-3-methyl-2-oxopiperidine is sourced from PubChem (CID 170188507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).