2-[(3R,5R,6S)-1-[(2S)-1-[tert-butylsulfonyl(methyl)amino]butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid

C29H38Cl2N2O5S — CID 58573852

IUPAC2-[(3R,5R,6S)-1-[(2S)-1-[tert-butylsulfonyl(methyl)amino]butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
SMILESCC[C@@H](CN(C)S(=O)(=O)C(C)(C)C)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C29H38Cl2N2O5S/c1-7-23(18-32(6)39(37,38)28(2,3)4)33-26(19-11-13-21(30)14-12-19)24(20-9-8-10-22(31)15-20)16-29(5,27(33)36)17-25(34)35/h8-15,23-24,26H,7,16-18H2,1-6H3,(H,34,35)/t23-,24+,26+,29+/m0/s1
InChIKeyDSXCZCSHMQWYGJ-NANZAVOOSA-N
MW597.61 g/mol
LogP6.37
Rot. Bonds9

About 2-[(3R,5R,6S)-1-[(2S)-1-[tert-butylsulfonyl(methyl)amino]butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid

2-[(3R,5R,6S)-1-[(2S)-1-[tert-butylsulfonyl(methyl)amino]butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 58573852) has the molecular formula C29H38Cl2N2O5S and a molecular weight of 597.61 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-1-[(2S)-1-[tert-butylsulfonyl(methyl)amino]butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,5R,6S)-1-[(2S)-1-[tert-butylsulfonyl(methyl)amino]butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
PubChem CID58573852
Molecular FormulaC29H38Cl2N2O5S
Molecular Weight597.61 g/mol
Exact Mass596.19
IUPAC Name2-[(3R,5R,6S)-1-[(2S)-1-[tert-butylsulfonyl(methyl)amino]butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
SMILESCC[C@@H](CN(C)S(=O)(=O)C(C)(C)C)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C29H38Cl2N2O5S/c1-7-23(18-32(6)39(37,38)28(2,3)4)33-26(19-11-13-21(30)14-12-19)24(20-9-8-10-22(31)15-20)16-29(5,27(33)36)17-25(34)35/h8-15,23-24,26H,7,16-18H2,1-6H3,(H,34,35)/t23-,24+,26+,29+/m0/s1
InChIKeyDSXCZCSHMQWYGJ-NANZAVOOSA-N
XLogP6.37
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.61
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3R,5R,6S)-1-[(2S)-1-[tert-butylsulfonyl(methyl)amino]butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-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)-1-[(2S)-1-[tert-butylsulfonyl(methyl)amino]butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,5R,6S)-1-[(2S)-1-[tert-butylsulfonyl(methyl)amino]butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 58573852) is 2-[(3R,5R,6S)-1-[(2S)-1-[tert-butylsulfonyl(methyl)amino]butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,5R,6S)-1-[(2S)-1-[tert-butylsulfonyl(methyl)amino]butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,5R,6S)-1-[(2S)-1-[tert-butylsulfonyl(methyl)amino]butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid is CC[C@@H](CN(C)S(=O)(=O)C(C)(C)C)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)-1-[(2S)-1-[tert-butylsulfonyl(methyl)amino]butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The InChIKey is DSXCZCSHMQWYGJ-NANZAVOOSA-N. The full InChI is InChI=1S/C29H38Cl2N2O5S/c1-7-23(18-32(6)39(37,38)28(2,3)4)33-26(19-11-13-21(30)14-12-19)24(20-9-8-10-22(31)15-20)16-29(5,27(33)36)17-25(34)35/h8-15,23-24,26H,7,16-18H2,1-6H3,(H,34,35)/t23-,24+,26+,29+/m0/s1.
What are the key properties of 2-[(3R,5R,6S)-1-[(2S)-1-[tert-butylsulfonyl(methyl)amino]butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid?
2-[(3R,5R,6S)-1-[(2S)-1-[tert-butylsulfonyl(methyl)amino]butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 597.61 g/mol, XLogP of 6.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R,6S)-1-[(2S)-1-[tert-butylsulfonyl(methyl)amino]butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 58573852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).