2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]-N-(2-hydroxyethyl)acetamide

C30H39Cl2N3O5S — CID 67999887

About 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]-N-(2-hydroxyethyl)acetamide

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 67999887) has the molecular formula C30H39Cl2N3O5S and a molecular weight of 624.63 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]-N-(2-hydroxyethyl)acetamide
• PubChem CID: 67999887
• Molecular Formula: C30H39Cl2N3O5S
• Molecular Weight: 624.63 g/mol
• Exact Mass: 623.20
• IUPAC Name: 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]-N-(2-hydroxyethyl)acetamide
• SMILES: CC[C@@H](CN(C)S(=O)(=O)C1CC1)N1C(=O)[C@@](C)(CC(=O)NCCO)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C30H39Cl2N3O5S/c1-4-24(19-34(3)41(39,40)25-12-13-25)35-28(20-8-10-22(31)11-9-20)26(21-6-5-7-23(32)16-21)17-30(2,29(35)38)18-27(37)33-14-15-36/h5-11,16,24-26,28,36H,4,12-15,17-19H2,1-3H3,(H,33,37)/t24-,26+,28+,30+/m0/s1
• InChIKey: YXLSPBOEAQQIIB-ATBUFXNFSA-N
• XLogP: 4.76
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.63
LogP ≤ 5	4.76
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)-1-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]-N-(2-hydroxyethyl)acetamide?

The IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]-N-(2-hydroxyethyl)acetamide (CID 67999887) is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]-N-(2-hydroxyethyl)acetamide.

What is the SMILES notation for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]-N-(2-hydroxyethyl)acetamide?

The canonical SMILES for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]-N-(2-hydroxyethyl)acetamide is CC[C@@H](CN(C)S(=O)(=O)C1CC1)N1C(=O)[C@@](C)(CC(=O)NCCO)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)-1-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]-N-(2-hydroxyethyl)acetamide?

The InChIKey is YXLSPBOEAQQIIB-ATBUFXNFSA-N. The full InChI is InChI=1S/C30H39Cl2N3O5S/c1-4-24(19-34(3)41(39,40)25-12-13-25)35-28(20-8-10-22(31)11-9-20)26(21-6-5-7-23(32)16-21)17-30(2,29(35)38)18-27(37)33-14-15-36/h5-11,16,24-26,28,36H,4,12-15,17-19H2,1-3H3,(H,33,37)/t24-,26+,28+,30+/m0/s1.

What are the key properties of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]-N-(2-hydroxyethyl)acetamide?

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 624.63 g/mol, XLogP of 4.76, 12 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)-1-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 67999887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).