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

C32H43Cl2N3O6S — CID 67999064

IUPAC2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]-N-(3,4-dihydroxybutyl)acetamide
SMILESCC[C@@H](CN(C)S(=O)(=O)C1CC1)N1C(=O)[C@](C)(CC(=O)NCCC(O)CO)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C32H43Cl2N3O6S/c1-4-25(19-36(3)44(42,43)27-12-13-27)37-30(21-8-10-23(33)11-9-21)28(22-6-5-7-24(34)16-22)17-32(2,31(37)41)18-29(40)35-15-14-26(39)20-38/h5-11,16,25-28,30,38-39H,4,12-15,17-20H2,1-3H3,(H,35,40)/t25-,26?,28+,30+,32-/m0/s1
InChIKeyZIOLUGYJRVDPTM-LRVJGLJSSA-N
MW668.68 g/mol
LogP4.51
Rot. Bonds14

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

2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]-N-(3,4-dihydroxybutyl)acetamide (PubChem CID 67999064) has the molecular formula C32H43Cl2N3O6S and a molecular weight of 668.68 g/mol. Its IUPAC name is 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]-N-(3,4-dihydroxybutyl)acetamide.

Molecular Properties

Compound Name2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]-N-(3,4-dihydroxybutyl)acetamide
PubChem CID67999064
Molecular FormulaC32H43Cl2N3O6S
Molecular Weight668.68 g/mol
Exact Mass667.22
IUPAC Name2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]-N-(3,4-dihydroxybutyl)acetamide
SMILESCC[C@@H](CN(C)S(=O)(=O)C1CC1)N1C(=O)[C@](C)(CC(=O)NCCC(O)CO)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C32H43Cl2N3O6S/c1-4-25(19-36(3)44(42,43)27-12-13-27)37-30(21-8-10-23(33)11-9-21)28(22-6-5-7-24(34)16-22)17-32(2,31(37)41)18-29(40)35-15-14-26(39)20-38/h5-11,16,25-28,30,38-39H,4,12-15,17-20H2,1-3H3,(H,35,40)/t25-,26?,28+,30+,32-/m0/s1
InChIKeyZIOLUGYJRVDPTM-LRVJGLJSSA-N
XLogP4.51
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.68
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
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
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-[cyclobutylsulfonyl(ethyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 67999239
N-[(2S)-2-[(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butyl]-N-methylcyclopropanesulfonamide
CID 67998551
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetohydrazide
CID 67999881
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(cyclopropylsulfonylamino)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 58573255
2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 174192975
2-[(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-cyclopropylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 118412004
N-[2-[(2S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-methyl-6-oxopiperidin-1-yl]butyl]-N-methylcyclopropanesulfonamide
CID 163821619
2-[(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-1-ethylsulfonylpentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 118412095
[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-2-oxo-3-prop-2-enylpiperidin-3-yl]methyl methanesulfonate
CID 76834557
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetamide
CID 58573752

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]-N-(3,4-dihydroxybutyl)acetamide?
The IUPAC name of 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]-N-(3,4-dihydroxybutyl)acetamide (CID 67999064) is 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]-N-(3,4-dihydroxybutyl)acetamide.
What is the SMILES notation for 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]-N-(3,4-dihydroxybutyl)acetamide?
The canonical SMILES for 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]-N-(3,4-dihydroxybutyl)acetamide is CC[C@@H](CN(C)S(=O)(=O)C1CC1)N1C(=O)[C@](C)(CC(=O)NCCC(O)CO)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]-N-(3,4-dihydroxybutyl)acetamide?
The InChIKey is ZIOLUGYJRVDPTM-LRVJGLJSSA-N. The full InChI is InChI=1S/C32H43Cl2N3O6S/c1-4-25(19-36(3)44(42,43)27-12-13-27)37-30(21-8-10-23(33)11-9-21)28(22-6-5-7-24(34)16-22)17-32(2,31(37)41)18-29(40)35-15-14-26(39)20-38/h5-11,16,25-28,30,38-39H,4,12-15,17-20H2,1-3H3,(H,35,40)/t25-,26?,28+,30+,32-/m0/s1.
What are the key properties of 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]-N-(3,4-dihydroxybutyl)acetamide?
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]-N-(3,4-dihydroxybutyl)acetamide has a molecular weight of 668.68 g/mol, XLogP of 4.51, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]-N-(3,4-dihydroxybutyl)acetamide is sourced from PubChem (CID 67999064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).