[2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-yl]acetyl]oxymethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

C37H50ClNO6S — CID 121327660

IUPAC[2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-yl]acetyl]oxymethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCOC(=O)CC1CN([C@H](C(=O)OC)c2ccccc2Cl)CCC1S
InChIInChI=1S/C37H50ClNO6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-34(40)44-29-45-35(41)27-30-28-39(26-25-33(30)46)36(37(42)43-2)31-22-20-21-23-32(31)38/h4-5,7-8,10-11,13-14,16-17,20-23,30,33,36,46H,3,6,9,12,15,18-19,24-29H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-/t30?,33?,36-/m0/s1
InChIKeyWUWDSONKWLRDDR-UNTFXKLTSA-N
MW672.33 g/mol
LogP8.53
Rot. Bonds20

About [2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-yl]acetyl]oxymethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

[2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-yl]acetyl]oxymethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 121327660) has the molecular formula C37H50ClNO6S and a molecular weight of 672.33 g/mol. Its IUPAC name is [2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-yl]acetyl]oxymethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

Compound Name[2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-yl]acetyl]oxymethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
PubChem CID121327660
Molecular FormulaC37H50ClNO6S
Molecular Weight672.33 g/mol
Exact Mass671.30
IUPAC Name[2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-yl]acetyl]oxymethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCOC(=O)CC1CN([C@H](C(=O)OC)c2ccccc2Cl)CCC1S
InChIInChI=1S/C37H50ClNO6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-34(40)44-29-45-35(41)27-30-28-39(26-25-33(30)46)36(37(42)43-2)31-22-20-21-23-32(31)38/h4-5,7-8,10-11,13-14,16-17,20-23,30,33,36,46H,3,6,9,12,15,18-19,24-29H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-/t30?,33?,36-/m0/s1
InChIKeyWUWDSONKWLRDDR-UNTFXKLTSA-N
XLogP8.53
TPSA82.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.33
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 24860592
methyl (2S)-2-(2-chlorophenyl)-2-[(3Z)-3-(2-oxopropylidene)-4-sulfanylpiperidin-1-yl]acetate
CID 129157138
methyl 2-[4-(butylcarbamoyl)piperidin-1-yl]-2-(2-chlorophenyl)acetate
CID 86984115
ethyl 2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-oxopiperidin-3-yl]-2-hydroxyacetate;sulfane
CID 159522196
ethyl 4-[[2-[4-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperazin-1-yl]acetyl]amino]butanoate
CID 42944113
methyl (2S)-2-(2-chlorophenyl)-2-(5-methyl-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl)acetate
CID 138713974
(2E)-2-[(4S)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(methoxycarbonyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid
CID 169069147
(2Z)-2-[(4S)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(methoxycarbonyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid
CID 169069110
ethyl (5Z,8Z,11E,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 169439998
ethyl (5Z,8E,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 172866485
2-[1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-6-yl]acetic acid
CID 175128328
methyl (2S)-2-[(7aS)-2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl]-2-(2-chlorophenyl)acetate;sulfuric acid
CID 71497118

Frequently Asked Questions

What is the IUPAC name of [2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-yl]acetyl]oxymethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
The IUPAC name of [2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-yl]acetyl]oxymethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (CID 121327660) is [2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-yl]acetyl]oxymethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.
What is the SMILES notation for [2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-yl]acetyl]oxymethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
The canonical SMILES for [2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-yl]acetyl]oxymethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCOC(=O)CC1CN([C@H](C(=O)OC)c2ccccc2Cl)CCC1S.
What is the InChIKey of [2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-yl]acetyl]oxymethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
The InChIKey is WUWDSONKWLRDDR-UNTFXKLTSA-N. The full InChI is InChI=1S/C37H50ClNO6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-34(40)44-29-45-35(41)27-30-28-39(26-25-33(30)46)36(37(42)43-2)31-22-20-21-23-32(31)38/h4-5,7-8,10-11,13-14,16-17,20-23,30,33,36,46H,3,6,9,12,15,18-19,24-29H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-/t30?,33?,36-/m0/s1.
What are the key properties of [2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-yl]acetyl]oxymethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
[2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-yl]acetyl]oxymethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate has a molecular weight of 672.33 g/mol, XLogP of 8.53, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-yl]acetyl]oxymethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 121327660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).