methyl 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-cyclopropyl-2-(thiophen-2-ylsulfonylamino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetate

C30H32Cl2N2O5S2 — CID 89481186

IUPACmethyl 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-cyclopropyl-2-(thiophen-2-ylsulfonylamino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetate
SMILESCOC(=O)C[C@]1(C)C[C@H](c2cccc(Cl)c2)[C@H](C[C@@](NS(=O)(=O)c2cccs2)(c2ccc(Cl)cc2)C2CC2)NC1=O
InChIInChI=1S/C30H32Cl2N2O5S2/c1-29(18-26(35)39-2)16-24(19-5-3-6-23(32)15-19)25(33-28(29)36)17-30(20-8-9-20,21-10-12-22(31)13-11-21)34-41(37,38)27-7-4-14-40-27/h3-7,10-15,20,24-25,34H,8-9,16-18H2,1-2H3,(H,33,36)/t24-,25+,29+,30+/m1/s1
InChIKeyUTNGRODKGFNYBW-JDZJWIEASA-N
MW635.64 g/mol
LogP6.27
Rot. Bonds10

About methyl 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-cyclopropyl-2-(thiophen-2-ylsulfonylamino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetate

methyl 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-cyclopropyl-2-(thiophen-2-ylsulfonylamino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetate (PubChem CID 89481186) has the molecular formula C30H32Cl2N2O5S2 and a molecular weight of 635.64 g/mol. Its IUPAC name is methyl 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-cyclopropyl-2-(thiophen-2-ylsulfonylamino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-cyclopropyl-2-(thiophen-2-ylsulfonylamino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetate
PubChem CID89481186
Molecular FormulaC30H32Cl2N2O5S2
Molecular Weight635.64 g/mol
Exact Mass634.11
IUPAC Namemethyl 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-cyclopropyl-2-(thiophen-2-ylsulfonylamino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetate
SMILESCOC(=O)C[C@]1(C)C[C@H](c2cccc(Cl)c2)[C@H](C[C@@](NS(=O)(=O)c2cccs2)(c2ccc(Cl)cc2)C2CC2)NC1=O
InChIInChI=1S/C30H32Cl2N2O5S2/c1-29(18-26(35)39-2)16-24(19-5-3-6-23(32)15-19)25(33-28(29)36)17-30(20-8-9-20,21-10-12-22(31)13-11-21)34-41(37,38)27-7-4-14-40-27/h3-7,10-15,20,24-25,34H,8-9,16-18H2,1-2H3,(H,33,36)/t24-,25+,29+,30+/m1/s1
InChIKeyUTNGRODKGFNYBW-JDZJWIEASA-N
XLogP6.27
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.64
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-cyclopropyl-2-(thiophen-2-ylsulfonylamino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[5-(3-chlorophenyl)-6-[2-(4-chlorophenyl)-2-cyclopropyl-2-(pyridin-3-ylmethylsulfonylamino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 89481482
methyl 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate
CID 67999888
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-cyclopropyl-2-ethylsulfonylethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 89481099
(3S,5R,6S)-5-(3-chlorophenyl)-6-[2-(4-chlorophenyl)-2-cyclopropyl-2-hydroxyethyl]-3-methyl-3-prop-2-enylpiperidin-2-one
CID 89480944
methyl 2-[(3R,5R,6S)-1-amino-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate
CID 58573862
(3S,5R,6S)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-cyclopropyl-2-ethylsulfanylethyl]-3-methyl-3-prop-2-enylpiperidin-2-one
CID 89481554
methyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[1-(trifluoromethylsulfonylamino)butan-2-yl]piperidin-3-yl]acetate
CID 77394540
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-hydroxybutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 89481208
methyl 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-(1-oxobutan-2-yl)piperidin-3-yl]acetate
CID 88546698
methyl 2-[(3R,6S)-1-[(2S)-1-aminobutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate
CID 169323092
methyl 2-[1-(1-aminobutan-2-yl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate
CID 76834531
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-[(5-chlorothiophen-2-yl)sulfonylamino]-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 89481040

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-cyclopropyl-2-(thiophen-2-ylsulfonylamino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-cyclopropyl-2-(thiophen-2-ylsulfonylamino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetate (CID 89481186) is methyl 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-cyclopropyl-2-(thiophen-2-ylsulfonylamino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-cyclopropyl-2-(thiophen-2-ylsulfonylamino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-cyclopropyl-2-(thiophen-2-ylsulfonylamino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetate is COC(=O)C[C@]1(C)C[C@H](c2cccc(Cl)c2)[C@H](C[C@@](NS(=O)(=O)c2cccs2)(c2ccc(Cl)cc2)C2CC2)NC1=O.
What is the InChIKey of methyl 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-cyclopropyl-2-(thiophen-2-ylsulfonylamino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetate?
The InChIKey is UTNGRODKGFNYBW-JDZJWIEASA-N. The full InChI is InChI=1S/C30H32Cl2N2O5S2/c1-29(18-26(35)39-2)16-24(19-5-3-6-23(32)15-19)25(33-28(29)36)17-30(20-8-9-20,21-10-12-22(31)13-11-21)34-41(37,38)27-7-4-14-40-27/h3-7,10-15,20,24-25,34H,8-9,16-18H2,1-2H3,(H,33,36)/t24-,25+,29+,30+/m1/s1.
What are the key properties of methyl 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-cyclopropyl-2-(thiophen-2-ylsulfonylamino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetate?
methyl 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-cyclopropyl-2-(thiophen-2-ylsulfonylamino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetate has a molecular weight of 635.64 g/mol, XLogP of 6.27, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-cyclopropyl-2-(thiophen-2-ylsulfonylamino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetate is sourced from PubChem (CID 89481186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).