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

C26H30Cl2N2O5S — CID 67999516

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

2-[(3S,5R,6S)-6-(4-chlorophenyl)-5-(5-chloro-3-pyridinyl)-1-[(2S)-1-cyclopropylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 67999516) has the molecular formula C26H30Cl2N2O5S and a molecular weight of 553.51 g/mol. Its IUPAC name is 2-[(3S,5R,6S)-6-(4-chlorophenyl)-5-(5-chloro-3-pyridinyl)-1-[(2S)-1-cyclopropylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,5R,6S)-6-(4-chlorophenyl)-5-(5-chloro-3-pyridinyl)-1-[(2S)-1-cyclopropylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 67999516
• Molecular Formula: C26H30Cl2N2O5S
• Molecular Weight: 553.51 g/mol
• Exact Mass: 552.13
• IUPAC Name: 2-[(3S,5R,6S)-6-(4-chlorophenyl)-5-(5-chloro-3-pyridinyl)-1-[(2S)-1-cyclopropylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• SMILES: CC[C@@H](CS(=O)(=O)C1CC1)N1C(=O)[C@](C)(CC(=O)O)C[C@H](c2cncc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C26H30Cl2N2O5S/c1-3-20(15-36(34,35)21-8-9-21)30-24(16-4-6-18(27)7-5-16)22(17-10-19(28)14-29-13-17)11-26(2,25(30)33)12-23(31)32/h4-7,10,13-14,20-22,24H,3,8-9,11-12,15H2,1-2H3,(H,31,32)/t20-,22+,24+,26-/m0/s1
• InChIKey: XVYRFRBSGHIKKJ-RXDHMRHRSA-N
• XLogP: 5.28
• TPSA: 104.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.51
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(3S,5R,6S)-6-(4-chlorophenyl)-5-(5-chloro-3-pyridinyl)-1-[(2S)-1-cyclopropylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 67999516) is 2-[(3S,5R,6S)-6-(4-chlorophenyl)-5-(5-chloro-3-pyridinyl)-1-[(2S)-1-cyclopropylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3S,5R,6S)-6-(4-chlorophenyl)-5-(5-chloro-3-pyridinyl)-1-[(2S)-1-cyclopropylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is CC[C@@H](CS(=O)(=O)C1CC1)N1C(=O)[C@](C)(CC(=O)O)C[C@H](c2cncc(Cl)c2)[C@H]1c1ccc(Cl)cc1.

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

The InChIKey is XVYRFRBSGHIKKJ-RXDHMRHRSA-N. The full InChI is InChI=1S/C26H30Cl2N2O5S/c1-3-20(15-36(34,35)21-8-9-21)30-24(16-4-6-18(27)7-5-16)22(17-10-19(28)14-29-13-17)11-26(2,25(30)33)12-23(31)32/h4-7,10,13-14,20-22,24H,3,8-9,11-12,15H2,1-2H3,(H,31,32)/t20-,22+,24+,26-/m0/s1.

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

2-[(3S,5R,6S)-6-(4-chlorophenyl)-5-(5-chloro-3-pyridinyl)-1-[(2S)-1-cyclopropylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 553.51 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,5R,6S)-6-(4-chlorophenyl)-5-(5-chloro-3-pyridinyl)-1-[(2S)-1-cyclopropylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 67999516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).