2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-4-(pyridin-2-ylsulfonylamino)butan-2-yl]piperidin-3-yl]acetic acid

C29H31Cl2N3O5S — CID 89481572

About 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-4-(pyridin-2-ylsulfonylamino)butan-2-yl]piperidin-3-yl]acetic acid

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-4-(pyridin-2-ylsulfonylamino)butan-2-yl]piperidin-3-yl]acetic acid (PubChem CID 89481572) has the molecular formula C29H31Cl2N3O5S and a molecular weight of 604.56 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-4-(pyridin-2-ylsulfonylamino)butan-2-yl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-4-(pyridin-2-ylsulfonylamino)butan-2-yl]piperidin-3-yl]acetic acid
• PubChem CID: 89481572
• Molecular Formula: C29H31Cl2N3O5S
• Molecular Weight: 604.56 g/mol
• Exact Mass: 603.14
• IUPAC Name: 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-4-(pyridin-2-ylsulfonylamino)butan-2-yl]piperidin-3-yl]acetic acid
• SMILES: C[C@@H](CCNS(=O)(=O)c1ccccn1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C29H31Cl2N3O5S/c1-19(13-15-33-40(38,39)25-8-3-4-14-32-25)34-27(20-9-11-22(30)12-10-20)24(21-6-5-7-23(31)16-21)17-29(2,28(34)37)18-26(35)36/h3-12,14,16,19,24,27,33H,13,15,17-18H2,1-2H3,(H,35,36)/t19-,24+,27+,29+/m0/s1
• InChIKey: DTDSMWPHPHPGHG-DHXJXVMVSA-N
• XLogP: 5.68
• TPSA: 116.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.56
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-4-(pyridin-2-ylsulfonylamino)butan-2-yl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-4-(pyridin-2-ylsulfonylamino)butan-2-yl]piperidin-3-yl]acetic acid (CID 89481572) is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-4-(pyridin-2-ylsulfonylamino)butan-2-yl]piperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-4-(pyridin-2-ylsulfonylamino)butan-2-yl]piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-4-(pyridin-2-ylsulfonylamino)butan-2-yl]piperidin-3-yl]acetic acid is C[C@@H](CCNS(=O)(=O)c1ccccn1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-4-(pyridin-2-ylsulfonylamino)butan-2-yl]piperidin-3-yl]acetic acid?

The InChIKey is DTDSMWPHPHPGHG-DHXJXVMVSA-N. The full InChI is InChI=1S/C29H31Cl2N3O5S/c1-19(13-15-33-40(38,39)25-8-3-4-14-32-25)34-27(20-9-11-22(30)12-10-20)24(21-6-5-7-23(31)16-21)17-29(2,28(34)37)18-26(35)36/h3-12,14,16,19,24,27,33H,13,15,17-18H2,1-2H3,(H,35,36)/t19-,24+,27+,29+/m0/s1.

What are the key properties of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-4-(pyridin-2-ylsulfonylamino)butan-2-yl]piperidin-3-yl]acetic acid?

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-4-(pyridin-2-ylsulfonylamino)butan-2-yl]piperidin-3-yl]acetic acid has a molecular weight of 604.56 g/mol, XLogP of 5.68, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-4-(pyridin-2-ylsulfonylamino)butan-2-yl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 89481572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).