ethyl 4-[(1R,2R,9R,10R,11S,12S,16R)-9-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-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]benzoate

C37H33N3O7S2 — CID 19252874

IUPACethyl 4-[(1R,2R,9R,10R,11S,12S,16R)-9-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-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]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@@H]2[C@H](c3ccccc3OCC(=O)Nc3ccc(C)cc3)c3sc(=O)[nH]c3S[C@H]42)cc1
InChIInChI=1S/C37H33N3O7S2/c1-3-46-36(44)19-10-14-21(15-11-19)40-34(42)29-23-16-24(30(29)35(40)43)31-28(23)27(32-33(48-31)39-37(45)49-32)22-6-4-5-7-25(22)47-17-26(41)38-20-12-8-18(2)9-13-20/h4-15,23-24,27-31H,3,16-17H2,1-2H3,(H,38,41)(H,39,45)/t23-,24-,27+,28-,29+,30+,31-/m1/s1
InChIKeyUTEYTFNIYPPWTB-SUJNTQIKSA-N
MW695.82 g/mol
LogP5.62
Rot. Bonds8

About ethyl 4-[(1R,2R,9R,10R,11S,12S,16R)-9-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-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]benzoate

ethyl 4-[(1R,2R,9R,10R,11S,12S,16R)-9-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-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]benzoate (PubChem CID 19252874) has the molecular formula C37H33N3O7S2 and a molecular weight of 695.82 g/mol. Its IUPAC name is ethyl 4-[(1R,2R,9R,10R,11S,12S,16R)-9-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-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]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1R,2R,9R,10R,11S,12S,16R)-9-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-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]benzoate
PubChem CID19252874
Molecular FormulaC37H33N3O7S2
Molecular Weight695.82 g/mol
Exact Mass695.18
IUPAC Nameethyl 4-[(1R,2R,9R,10R,11S,12S,16R)-9-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-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]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@@H]2[C@H](c3ccccc3OCC(=O)Nc3ccc(C)cc3)c3sc(=O)[nH]c3S[C@H]42)cc1
InChIInChI=1S/C37H33N3O7S2/c1-3-46-36(44)19-10-14-21(15-11-19)40-34(42)29-23-16-24(30(29)35(40)43)31-28(23)27(32-33(48-31)39-37(45)49-32)22-6-4-5-7-25(22)47-17-26(41)38-20-12-8-18(2)9-13-20/h4-15,23-24,27-31H,3,16-17H2,1-2H3,(H,38,41)(H,39,45)/t23-,24-,27+,28-,29+,30+,31-/m1/s1
InChIKeyUTEYTFNIYPPWTB-SUJNTQIKSA-N
XLogP5.62
TPSA134.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.82
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethyl 4-[(1R,2R,9R,10R,11S,12S,16R)-9-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-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]benzoate with MolForge

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Related Compounds

ethyl 4-[(1R,9S,11S)-6,13,15-trioxo-9-[2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate
CID 43850838
N-(4-fluorophenyl)-2-[2-[(1R,9S,11S)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide
CID 43850457
N-(4-fluorophenyl)-2-[2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide
CID 19252497
N-(4-hydroxyphenyl)-2-[2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide
CID 19252505
ethyl 4-[(9S)-9-[2-(2-ethoxy-2-oxoethoxy)phenyl]-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]benzoate
CID 78582003
ethyl 4-[[2-[4-bromo-2-[(9S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetyl]amino]benzoate
CID 78582164
ethyl 4-[[2-[4-chloro-2-[(9S)-14-(4-ethoxycarbonylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetyl]amino]benzoate
CID 78581314
N-(4-methylphenyl)-2-[2-[(9S)-14-(4-nitrophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide
CID 78582151
ethyl 4-[[2-[4-chloro-2-[(1R,2R,9R,10R,11S,12S,16R)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetyl]amino]benzoate
CID 19253399
ethyl 4-[(8S)-8-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 78581553
N-phenyl-2-[2-[(1R,2R,9R,10R,11S,12S,16R)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide
CID 19253376
ethyl 4-[(1R,2R,9R,10R,11S,12S,16R)-9-[5-chloro-2-[2-(naphthalen-2-ylamino)-2-oxoethoxy]phenyl]-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]benzoate
CID 19252906

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1R,2R,9R,10R,11S,12S,16R)-9-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-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]benzoate?
The IUPAC name of ethyl 4-[(1R,2R,9R,10R,11S,12S,16R)-9-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-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]benzoate (CID 19252874) is ethyl 4-[(1R,2R,9R,10R,11S,12S,16R)-9-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-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]benzoate.
What is the SMILES notation for ethyl 4-[(1R,2R,9R,10R,11S,12S,16R)-9-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-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]benzoate?
The canonical SMILES for ethyl 4-[(1R,2R,9R,10R,11S,12S,16R)-9-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-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]benzoate is CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@@H]2[C@H](c3ccccc3OCC(=O)Nc3ccc(C)cc3)c3sc(=O)[nH]c3S[C@H]42)cc1.
What is the InChIKey of ethyl 4-[(1R,2R,9R,10R,11S,12S,16R)-9-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-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]benzoate?
The InChIKey is UTEYTFNIYPPWTB-SUJNTQIKSA-N. The full InChI is InChI=1S/C37H33N3O7S2/c1-3-46-36(44)19-10-14-21(15-11-19)40-34(42)29-23-16-24(30(29)35(40)43)31-28(23)27(32-33(48-31)39-37(45)49-32)22-6-4-5-7-25(22)47-17-26(41)38-20-12-8-18(2)9-13-20/h4-15,23-24,27-31H,3,16-17H2,1-2H3,(H,38,41)(H,39,45)/t23-,24-,27+,28-,29+,30+,31-/m1/s1.
What are the key properties of ethyl 4-[(1R,2R,9R,10R,11S,12S,16R)-9-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-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]benzoate?
ethyl 4-[(1R,2R,9R,10R,11S,12S,16R)-9-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-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]benzoate has a molecular weight of 695.82 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1R,2R,9R,10R,11S,12S,16R)-9-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-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]benzoate is sourced from PubChem (CID 19252874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).