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

C29H34Cl2N2O5S — CID 58573621

IUPAC2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-[cyclopropylsulfonyl(methyl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
SMILESCN(C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1)S(=O)(=O)C1CC1
InChIInChI=1S/C29H34Cl2N2O5S/c1-29(16-26(34)35)15-24(20-4-3-5-22(31)14-20)27(19-8-10-21(30)11-9-19)33(28(29)36)25(18-6-7-18)17-32(2)39(37,38)23-12-13-23/h3-5,8-11,14,18,23-25,27H,6-7,12-13,15-17H2,1-2H3,(H,34,35)/t24-,25-,27-,29-/m1/s1
InChIKeyGNBHDBPUJCJXQG-GCMXZSHTSA-N
MW593.57 g/mol
LogP5.73
Rot. Bonds10

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

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-[cyclopropylsulfonyl(methyl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 58573621) has the molecular formula C29H34Cl2N2O5S and a molecular weight of 593.57 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-[cyclopropylsulfonyl(methyl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-[cyclopropylsulfonyl(methyl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
PubChem CID58573621
Molecular FormulaC29H34Cl2N2O5S
Molecular Weight593.57 g/mol
Exact Mass592.16
IUPAC Name2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-[cyclopropylsulfonyl(methyl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
SMILESCN(C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1)S(=O)(=O)C1CC1
InChIInChI=1S/C29H34Cl2N2O5S/c1-29(16-26(34)35)15-24(20-4-3-5-22(31)14-20)27(19-8-10-21(30)11-9-19)33(28(29)36)25(18-6-7-18)17-32(2)39(37,38)23-12-13-23/h3-5,8-11,14,18,23-25,27H,6-7,12-13,15-17H2,1-2H3,(H,34,35)/t24-,25-,27-,29-/m1/s1
InChIKeyGNBHDBPUJCJXQG-GCMXZSHTSA-N
XLogP5.73
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.57
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-[cyclopropylsulfonyl(methyl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-[cyclopropylsulfonyl(methyl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-[cyclopropylsulfonyl(methyl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 58573621) is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-[cyclopropylsulfonyl(methyl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-[cyclopropylsulfonyl(methyl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-[cyclopropylsulfonyl(methyl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is CN(C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1)S(=O)(=O)C1CC1.
What is the InChIKey of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-[cyclopropylsulfonyl(methyl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The InChIKey is GNBHDBPUJCJXQG-GCMXZSHTSA-N. The full InChI is InChI=1S/C29H34Cl2N2O5S/c1-29(16-26(34)35)15-24(20-4-3-5-22(31)14-20)27(19-8-10-21(30)11-9-19)33(28(29)36)25(18-6-7-18)17-32(2)39(37,38)23-12-13-23/h3-5,8-11,14,18,23-25,27H,6-7,12-13,15-17H2,1-2H3,(H,34,35)/t24-,25-,27-,29-/m1/s1.
What are the key properties of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-[cyclopropylsulfonyl(methyl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-[cyclopropylsulfonyl(methyl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 593.57 g/mol, XLogP of 5.73, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-[cyclopropylsulfonyl(methyl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 58573621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).