ethyl (2S)-2-[(3R,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-6-oxopiperidin-1-yl]butanoate

C32H41Cl2N3O5 — CID 58573316

IUPACethyl (2S)-2-[(3R,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-6-oxopiperidin-1-yl]butanoate
SMILESCCOC(=O)[C@H](CC)N1C(=O)[C@@H](CC(=O)NCCCN2CCOCC2)C[C@H](c2cccc(Cl)c2)C1c1ccc(Cl)cc1
InChIInChI=1S/C32H41Cl2N3O5/c1-3-28(32(40)42-4-2)37-30(22-9-11-25(33)12-10-22)27(23-7-5-8-26(34)19-23)20-24(31(37)39)21-29(38)35-13-6-14-36-15-17-41-18-16-36/h5,7-12,19,24,27-28,30H,3-4,6,13-18,20-21H2,1-2H3,(H,35,38)/t24-,27-,28+,30?/m1/s1
InChIKeyJLFVANHLEKDOHB-UOFQVRGTSA-N
MW618.60 g/mol
LogP5.24
Rot. Bonds12

About ethyl (2S)-2-[(3R,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-6-oxopiperidin-1-yl]butanoate

ethyl (2S)-2-[(3R,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-6-oxopiperidin-1-yl]butanoate (PubChem CID 58573316) has the molecular formula C32H41Cl2N3O5 and a molecular weight of 618.60 g/mol. Its IUPAC name is ethyl (2S)-2-[(3R,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-6-oxopiperidin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(3R,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-6-oxopiperidin-1-yl]butanoate
PubChem CID58573316
Molecular FormulaC32H41Cl2N3O5
Molecular Weight618.60 g/mol
Exact Mass617.24
IUPAC Nameethyl (2S)-2-[(3R,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-6-oxopiperidin-1-yl]butanoate
SMILESCCOC(=O)[C@H](CC)N1C(=O)[C@@H](CC(=O)NCCCN2CCOCC2)C[C@H](c2cccc(Cl)c2)C1c1ccc(Cl)cc1
InChIInChI=1S/C32H41Cl2N3O5/c1-3-28(32(40)42-4-2)37-30(22-9-11-25(33)12-10-22)27(23-7-5-8-26(34)19-23)20-24(31(37)39)21-29(38)35-13-6-14-36-15-17-41-18-16-36/h5,7-12,19,24,27-28,30H,3-4,6,13-18,20-21H2,1-2H3,(H,35,38)/t24-,27-,28+,30?/m1/s1
InChIKeyJLFVANHLEKDOHB-UOFQVRGTSA-N
XLogP5.24
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.60
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl (2S)-2-[(3R,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-6-oxopiperidin-1-yl]butanoate with MolForge

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Related Compounds

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-[(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
methyl 2-[3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butanoate
CID 76834658
ethyl 2-[[2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetyl]amino]acetate
CID 58573533
ethyl (2S)-2-[(2R,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]butanoate
CID 90347823
2-[(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-methoxybutan-2-yl]-2-oxopiperidin-3-yl]acetic acid
CID 129153536
2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-2-oxopiperidin-3-yl]acetic acid
CID 67999748
(2S)-N-acetyl-2-[(2S,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butanehydrazide
CID 123189001
ethyl 2-[2-[(2S,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butoxy]acetate
CID 67999694
2-[(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(2-hydroxy-2-methylpropoxy)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid
CID 147865191
tert-butyl 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidin-3-yl]acetate
CID 159117113
2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)propyl]-2-oxopiperidin-3-yl]acetic acid
CID 58573448

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(3R,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-6-oxopiperidin-1-yl]butanoate?
The IUPAC name of 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) is ethyl (2S)-2-[(3R,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-6-oxopiperidin-1-yl]butanoate.
What is the SMILES notation for ethyl (2S)-2-[(3R,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-6-oxopiperidin-1-yl]butanoate?
The canonical SMILES for ethyl (2S)-2-[(3R,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-6-oxopiperidin-1-yl]butanoate is CCOC(=O)[C@H](CC)N1C(=O)[C@@H](CC(=O)NCCCN2CCOCC2)C[C@H](c2cccc(Cl)c2)C1c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2S)-2-[(3R,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-6-oxopiperidin-1-yl]butanoate?
The InChIKey is JLFVANHLEKDOHB-UOFQVRGTSA-N. The full InChI is InChI=1S/C32H41Cl2N3O5/c1-3-28(32(40)42-4-2)37-30(22-9-11-25(33)12-10-22)27(23-7-5-8-26(34)19-23)20-24(31(37)39)21-29(38)35-13-6-14-36-15-17-41-18-16-36/h5,7-12,19,24,27-28,30H,3-4,6,13-18,20-21H2,1-2H3,(H,35,38)/t24-,27-,28+,30?/m1/s1.
What are the key properties of ethyl (2S)-2-[(3R,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-6-oxopiperidin-1-yl]butanoate?
ethyl (2S)-2-[(3R,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-6-oxopiperidin-1-yl]butanoate has a molecular weight of 618.60 g/mol, XLogP of 5.24, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(3R,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-6-oxopiperidin-1-yl]butanoate is sourced from PubChem (CID 58573316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).