ethyl 2-[[2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetyl]amino]acetate

C27H30Cl2N2O4 — CID 58573533

IUPACethyl 2-[[2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C[C@H]1C[C@H](c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(CC2CC2)C1=O
InChIInChI=1S/C27H30Cl2N2O4/c1-2-35-25(33)15-30-24(32)14-20-13-23(19-4-3-5-22(29)12-19)26(18-8-10-21(28)11-9-18)31(27(20)34)16-17-6-7-17/h3-5,8-12,17,20,23,26H,2,6-7,13-16H2,1H3,(H,30,32)/t20-,23-,26?/m1/s1
InChIKeyZDHJFEPXXMSIRC-ZXCMUDJBSA-N
MW517.45 g/mol
LogP5.15
Rot. Bonds9

About ethyl 2-[[2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetyl]amino]acetate

ethyl 2-[[2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetyl]amino]acetate (PubChem CID 58573533) has the molecular formula C27H30Cl2N2O4 and a molecular weight of 517.45 g/mol. Its IUPAC name is ethyl 2-[[2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetyl]amino]acetate
PubChem CID58573533
Molecular FormulaC27H30Cl2N2O4
Molecular Weight517.45 g/mol
Exact Mass516.16
IUPAC Nameethyl 2-[[2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C[C@H]1C[C@H](c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(CC2CC2)C1=O
InChIInChI=1S/C27H30Cl2N2O4/c1-2-35-25(33)15-30-24(32)14-20-13-23(19-4-3-5-22(29)12-19)26(18-8-10-21(28)11-9-18)31(27(20)34)16-17-6-7-17/h3-5,8-12,17,20,23,26H,2,6-7,13-16H2,1H3,(H,30,32)/t20-,23-,26?/m1/s1
InChIKeyZDHJFEPXXMSIRC-ZXCMUDJBSA-N
XLogP5.15
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.45
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]-N-hydroxyacetamide
CID 58573160
2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetic acid
CID 58573344
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopentylmethyl)-2-oxopiperidin-3-yl]acetic acid
CID 56591327
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclobutylmethyl)-2-oxopiperidin-3-yl]acetic acid
CID 56591329
ethyl 2-[[2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4-chlorophenyl)-cyclopropylmethyl]-2-oxopiperidin-3-yl]acetyl]amino]acetate
CID 89481857
(3R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-2-one
CID 70644313
ethyl (2S)-2-[(2S,3R,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxopiperidin-1-yl]butanoate
CID 86660716
ethyl (2S)-2-[(3R,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxopiperidin-1-yl]butanoate
CID 58573250
ethyl (2S)-2-[(3R,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-6-oxopiperidin-1-yl]butanoate
CID 58573316
2-[(2S,5S,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl]acetamide
CID 89478796
tert-butyl 2-[(5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-2-oxopiperidin-3-yl]acetate
CID 138641341
tert-butyl 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidin-3-yl]acetate
CID 159117113

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetyl]amino]acetate (CID 58573533) is ethyl 2-[[2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetyl]amino]acetate is CCOC(=O)CNC(=O)C[C@H]1C[C@H](c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(CC2CC2)C1=O.
What is the InChIKey of ethyl 2-[[2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetyl]amino]acetate?
The InChIKey is ZDHJFEPXXMSIRC-ZXCMUDJBSA-N. The full InChI is InChI=1S/C27H30Cl2N2O4/c1-2-35-25(33)15-30-24(32)14-20-13-23(19-4-3-5-22(29)12-19)26(18-8-10-21(28)11-9-18)31(27(20)34)16-17-6-7-17/h3-5,8-12,17,20,23,26H,2,6-7,13-16H2,1H3,(H,30,32)/t20-,23-,26?/m1/s1.
What are the key properties of ethyl 2-[[2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetyl]amino]acetate?
ethyl 2-[[2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetyl]amino]acetate has a molecular weight of 517.45 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetyl]amino]acetate is sourced from PubChem (CID 58573533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).