2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S,3S)-1,2-dihydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid

C25H29Cl2NO5 — CID 118412000

About 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S,3S)-1,2-dihydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid

2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S,3S)-1,2-dihydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 118412000) has the molecular formula C25H29Cl2NO5 and a molecular weight of 494.42 g/mol. Its IUPAC name is 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S,3S)-1,2-dihydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S,3S)-1,2-dihydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 118412000
• Molecular Formula: C25H29Cl2NO5
• Molecular Weight: 494.42 g/mol
• Exact Mass: 493.14
• IUPAC Name: 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S,3S)-1,2-dihydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• SMILES: CC[C@@H]([C@H](O)CO)N1C(=O)[C@@](C)(CC(=O)O)CC(c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C25H29Cl2NO5/c1-3-20(21(30)14-29)28-23(15-7-9-17(26)10-8-15)19(16-5-4-6-18(27)11-16)12-25(2,24(28)33)13-22(31)32/h4-11,19-21,23,29-30H,3,12-14H2,1-2H3,(H,31,32)/t19?,20-,21+,23+,25+/m0/s1
• InChIKey: COYWEWWEQVRWQE-LCGPZFEISA-N
• XLogP: 4.66
• TPSA: 98.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.42
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S,3S)-1,2-dihydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S,3S)-1,2-dihydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 118412000) is 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S,3S)-1,2-dihydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S,3S)-1,2-dihydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S,3S)-1,2-dihydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is CC[C@@H]([C@H](O)CO)N1C(=O)[C@@](C)(CC(=O)O)CC(c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S,3S)-1,2-dihydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The InChIKey is COYWEWWEQVRWQE-LCGPZFEISA-N. The full InChI is InChI=1S/C25H29Cl2NO5/c1-3-20(21(30)14-29)28-23(15-7-9-17(26)10-8-15)19(16-5-4-6-18(27)11-16)12-25(2,24(28)33)13-22(31)32/h4-11,19-21,23,29-30H,3,12-14H2,1-2H3,(H,31,32)/t19?,20-,21+,23+,25+/m0/s1.

What are the key properties of 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S,3S)-1,2-dihydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S,3S)-1,2-dihydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 494.42 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S,3S)-1,2-dihydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 118412000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).