ethyl 4-[[2-[(1R,2R,10R,11S,12S,16S)-9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetyl]amino]benzoate

C26H27N3O6S2 — CID 124764577

IUPACethyl 4-[[2-[(1R,2R,10R,11S,12S,16S)-9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@H]2[C@@H]4Sc3[nH]c(=O)sc3C2(C)C)cc1
InChIInChI=1S/C26H27N3O6S2/c1-4-35-24(33)11-5-7-12(8-6-11)27-15(30)10-29-22(31)16-13-9-14(17(16)23(29)32)19-18(13)26(2,3)20-21(36-19)28-25(34)37-20/h5-8,13-14,16-19H,4,9-10H2,1-3H3,(H,27,30)(H,28,34)/t13-,14+,16-,17+,18-,19+/m0/s1
InChIKeyCPTVKKABNVQKSK-SFGZTYNLSA-N
MW541.65 g/mol
LogP2.87
Rot. Bonds5

About ethyl 4-[[2-[(1R,2R,10R,11S,12S,16S)-9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetyl]amino]benzoate

ethyl 4-[[2-[(1R,2R,10R,11S,12S,16S)-9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetyl]amino]benzoate (PubChem CID 124764577) has the molecular formula C26H27N3O6S2 and a molecular weight of 541.65 g/mol. Its IUPAC name is ethyl 4-[[2-[(1R,2R,10R,11S,12S,16S)-9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(1R,2R,10R,11S,12S,16S)-9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetyl]amino]benzoate
PubChem CID124764577
Molecular FormulaC26H27N3O6S2
Molecular Weight541.65 g/mol
Exact Mass541.13
IUPAC Nameethyl 4-[[2-[(1R,2R,10R,11S,12S,16S)-9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@H]2[C@@H]4Sc3[nH]c(=O)sc3C2(C)C)cc1
InChIInChI=1S/C26H27N3O6S2/c1-4-35-24(33)11-5-7-12(8-6-11)27-15(30)10-29-22(31)16-13-9-14(17(16)23(29)32)19-18(13)26(2,3)20-21(36-19)28-25(34)37-20/h5-8,13-14,16-19H,4,9-10H2,1-3H3,(H,27,30)(H,28,34)/t13-,14+,16-,17+,18-,19+/m0/s1
InChIKeyCPTVKKABNVQKSK-SFGZTYNLSA-N
XLogP2.87
TPSA125.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-[[2-[(1R,2R,10R,11S,12S,16S)-9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(4-chlorophenyl)-2-(9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)acetamide
CID 19251199
2-[(1S,2R,10S,11S,12R,16R)-9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(3-methylphenyl)acetamide
CID 98176463
ethyl 2-[(1R,2S,10R,11S,12S,16S)-9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate
CID 124764040
ethyl 2-[(1S,2R,10S,11S,12S,16R)-9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate
CID 98468548
2-(9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)-N-(2-methylphenyl)acetamide
CID 19251211
ethyl 4-[[2-[9-(3-ethoxy-4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetyl]amino]benzoate
CID 18851946
ethyl 4-[[2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetyl]amino]benzoate
CID 98090119
ethyl 4-[[2-[(1S,2R,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetyl]amino]benzoate
CID 23198009
(2S)-2-[(1S,2R,10S,11S,12S,16R)-9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid
CID 98241543
(1S,2R,10R,11S,12R,16S)-14-(4-fluorophenyl)-9,9-dimethyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 98185922
N-(4-methylphenyl)-2-[(1R,2S,9R,10R,11S,12S,16S)-6,13,15-trioxo-9-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetamide
CID 124764665
(1R,2R,10S,11S,12S,16R)-14-(4-bromophenyl)-9,9-dimethyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 19251189

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(1R,2R,10R,11S,12S,16S)-9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(1R,2R,10R,11S,12S,16S)-9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetyl]amino]benzoate (CID 124764577) is ethyl 4-[[2-[(1R,2R,10R,11S,12S,16S)-9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(1R,2R,10R,11S,12S,16S)-9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(1R,2R,10R,11S,12S,16S)-9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@H]2[C@@H]4Sc3[nH]c(=O)sc3C2(C)C)cc1.
What is the InChIKey of ethyl 4-[[2-[(1R,2R,10R,11S,12S,16S)-9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetyl]amino]benzoate?
The InChIKey is CPTVKKABNVQKSK-SFGZTYNLSA-N. The full InChI is InChI=1S/C26H27N3O6S2/c1-4-35-24(33)11-5-7-12(8-6-11)27-15(30)10-29-22(31)16-13-9-14(17(16)23(29)32)19-18(13)26(2,3)20-21(36-19)28-25(34)37-20/h5-8,13-14,16-19H,4,9-10H2,1-3H3,(H,27,30)(H,28,34)/t13-,14+,16-,17+,18-,19+/m0/s1.
What are the key properties of ethyl 4-[[2-[(1R,2R,10R,11S,12S,16S)-9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[(1R,2R,10R,11S,12S,16S)-9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetyl]amino]benzoate has a molecular weight of 541.65 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(1R,2R,10R,11S,12S,16S)-9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetyl]amino]benzoate is sourced from PubChem (CID 124764577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).