methyl 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]acetate

C29H36Cl2N2O5S — CID 58573948

About methyl 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]acetate

methyl 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]acetate (PubChem CID 58573948) has the molecular formula C29H36Cl2N2O5S and a molecular weight of 595.59 g/mol. Its IUPAC name is methyl 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]acetate.

Molecular Properties

• Compound Name: methyl 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]acetate
• PubChem CID: 58573948
• Molecular Formula: C29H36Cl2N2O5S
• Molecular Weight: 595.59 g/mol
• Exact Mass: 594.17
• IUPAC Name: methyl 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]acetate
• SMILES: CC[C@@H](CN(C)S(=O)(=O)C1CC1)N1C(=O)[C@@](C)(CC(=O)OC)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C29H36Cl2N2O5S/c1-5-23(18-32(3)39(36,37)24-13-14-24)33-27(19-9-11-21(30)12-10-19)25(20-7-6-8-22(31)15-20)16-29(2,28(33)35)17-26(34)38-4/h6-12,15,23-25,27H,5,13-14,16-18H2,1-4H3/t23-,25+,27+,29+/m0/s1
• InChIKey: BTXJWPLJAJPEAN-OCAOGGMISA-N
• XLogP: 5.82
• TPSA: 83.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.59
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 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]acetate?

The IUPAC name of methyl 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]acetate (CID 58573948) is methyl 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]acetate.

What is the SMILES notation for methyl 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]acetate?

The canonical SMILES for methyl 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]acetate is CC[C@@H](CN(C)S(=O)(=O)C1CC1)N1C(=O)[C@@](C)(CC(=O)OC)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of methyl 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]acetate?

The InChIKey is BTXJWPLJAJPEAN-OCAOGGMISA-N. The full InChI is InChI=1S/C29H36Cl2N2O5S/c1-5-23(18-32(3)39(36,37)24-13-14-24)33-27(19-9-11-21(30)12-10-19)25(20-7-6-8-22(31)15-20)16-29(2,28(33)35)17-26(34)38-4/h6-12,15,23-25,27H,5,13-14,16-18H2,1-4H3/t23-,25+,27+,29+/m0/s1.

What are the key properties of methyl 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]acetate?

methyl 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]acetate has a molecular weight of 595.59 g/mol, XLogP of 5.82, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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]acetate is sourced from PubChem (CID 58573948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).