ethyl 4-[(1R,9S,11S)-9-[4-[2-(3,4-dichloroanilino)-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

About ethyl 4-[(1R,9S,11S)-9-[4-[2-(3,4-dichloroanilino)-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,9S,11S)-9-[4-[2-(3,4-dichloroanilino)-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 43850777) has the molecular formula C36H29Cl2N3O7S2 and a molecular weight of 750.68 g/mol. Its IUPAC name is ethyl 4-[(1R,9S,11S)-9-[4-[2-(3,4-dichloroanilino)-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 Name	ethyl 4-[(1R,9S,11S)-9-[4-[2-(3,4-dichloroanilino)-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	43850777
Molecular Formula	C36H29Cl2N3O7S2
Molecular Weight	750.68 g/mol
Exact Mass	749.08
IUPAC Name	ethyl 4-[(1R,9S,11S)-9-[4-[2-(3,4-dichloroanilino)-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
SMILES	CCOC(=O)c1ccc(N2C(=O)C3C(C2=O)[C@@H]2C[C@H]3C3Sc4[nH]c(=O)sc4[C@H](c4ccc(OCC(=O)Nc5ccc(Cl)c(Cl)c5)cc4)C32)cc1
InChI	InChI=1S/C36H29Cl2N3O7S2/c1-2-47-35(45)17-3-8-19(9-4-17)41-33(43)28-21-14-22(29(28)34(41)44)30-27(21)26(31-32(49-30)40-36(46)50-31)16-5-10-20(11-6-16)48-15-25(42)39-18-7-12-23(37)24(38)13-18/h3-13,21-22,26-30H,2,14-15H2,1H3,(H,39,42)(H,40,46)/t21-,22-,26-,27?,28?,29?,30?/m1/s1
InChIKey	GEMAOHCWAGOFDR-OZGMHLJRSA-N
XLogP	6.62
TPSA	134.87 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.68
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1R,9S,11S)-9-[4-[2-(3,4-dichloroanilino)-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,9S,11S)-9-[4-[2-(3,4-dichloroanilino)-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 43850777) is ethyl 4-[(1R,9S,11S)-9-[4-[2-(3,4-dichloroanilino)-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,9S,11S)-9-[4-[2-(3,4-dichloroanilino)-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,9S,11S)-9-[4-[2-(3,4-dichloroanilino)-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)C3C(C2=O)[C@@H]2C[C@H]3C3Sc4[nH]c(=O)sc4[C@H](c4ccc(OCC(=O)Nc5ccc(Cl)c(Cl)c5)cc4)C32)cc1.

What is the InChIKey of ethyl 4-[(1R,9S,11S)-9-[4-[2-(3,4-dichloroanilino)-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 GEMAOHCWAGOFDR-OZGMHLJRSA-N. The full InChI is InChI=1S/C36H29Cl2N3O7S2/c1-2-47-35(45)17-3-8-19(9-4-17)41-33(43)28-21-14-22(29(28)34(41)44)30-27(21)26(31-32(49-30)40-36(46)50-31)16-5-10-20(11-6-16)48-15-25(42)39-18-7-12-23(37)24(38)13-18/h3-13,21-22,26-30H,2,14-15H2,1H3,(H,39,42)(H,40,46)/t21-,22-,26-,27?,28?,29?,30?/m1/s1.

What are the key properties of ethyl 4-[(1R,9S,11S)-9-[4-[2-(3,4-dichloroanilino)-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,9S,11S)-9-[4-[2-(3,4-dichloroanilino)-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 750.68 g/mol, XLogP of 6.62, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(1R,9S,11S)-9-[4-[2-(3,4-dichloroanilino)-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 43850777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).