[2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4-methylpentanoate

C32H28ClNO5 — CID 6576063

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4-methylpentanoate
SMILESCC(C)C[C@@H](C(=O)OCC(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C32H28ClNO5/c1-17(2)15-24(32(38)39-16-25(35)18-11-13-19(33)14-12-18)34-30(36)28-26-20-7-3-4-8-21(20)27(29(28)31(34)37)23-10-6-5-9-22(23)26/h3-14,17,24,26-29H,15-16H2,1-2H3/t24-,26?,27?,28-,29-/m0/s1
InChIKeyLAKPVIRZTSAPMY-BSPICSQLSA-N
MW542.03 g/mol
LogP5.37
Rot. Bonds7

About [2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4-methylpentanoate

[2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4-methylpentanoate (PubChem CID 6576063) has the molecular formula C32H28ClNO5 and a molecular weight of 542.03 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4-methylpentanoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4-methylpentanoate
PubChem CID6576063
Molecular FormulaC32H28ClNO5
Molecular Weight542.03 g/mol
Exact Mass541.17
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4-methylpentanoate
SMILESCC(C)C[C@@H](C(=O)OCC(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C32H28ClNO5/c1-17(2)15-24(32(38)39-16-25(35)18-11-13-19(33)14-12-18)34-30(36)28-26-20-7-3-4-8-21(20)27(29(28)31(34)37)23-10-6-5-9-22(23)26/h3-14,17,24,26-29H,15-16H2,1-2H3/t24-,26?,27?,28-,29-/m0/s1
InChIKeyLAKPVIRZTSAPMY-BSPICSQLSA-N
XLogP5.37
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.03
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4-methylpentanoate with MolForge

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Related Compounds

phenacyl (2R)-2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-methylpentanoate
CID 124724392
[2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 2299013
[2-(4-bromophenyl)-2-oxoethyl] (2R)-2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-3-methylbutanoate
CID 7120896
[2-(4-bromophenyl)-2-oxoethyl] (2R)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-3-methylbutanoate
CID 11880923
[2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-methylpentanoate
CID 98468974
[2-(4-chlorophenyl)-2-oxoethyl] (2R)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 98335637
phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7784391
[2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
CID 3671253
[2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-methylpentanoate
CID 98146252
[2-(4-chlorophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-3-phenylpropanoate
CID 2906533
[2-(4-fluorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 3751012
[2-(4-chlorophenyl)-2-oxoethyl] (2R)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
CID 1216614

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4-methylpentanoate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4-methylpentanoate (CID 6576063) is [2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4-methylpentanoate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4-methylpentanoate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4-methylpentanoate is CC(C)C[C@@H](C(=O)OCC(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4-methylpentanoate?
The InChIKey is LAKPVIRZTSAPMY-BSPICSQLSA-N. The full InChI is InChI=1S/C32H28ClNO5/c1-17(2)15-24(32(38)39-16-25(35)18-11-13-19(33)14-12-18)34-30(36)28-26-20-7-3-4-8-21(20)27(29(28)31(34)37)23-10-6-5-9-22(23)26/h3-14,17,24,26-29H,15-16H2,1-2H3/t24-,26?,27?,28-,29-/m0/s1.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4-methylpentanoate?
[2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4-methylpentanoate has a molecular weight of 542.03 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4-methylpentanoate is sourced from PubChem (CID 6576063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).