ethyl 4-[(1R,9S,11S)-9-[5-chloro-2-[2-(3-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

About ethyl 4-[(1R,9S,11S)-9-[5-chloro-2-[2-(3-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,9S,11S)-9-[5-chloro-2-[2-(3-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 43850862) has the molecular formula C37H32ClN3O7S2 and a molecular weight of 730.26 g/mol. Its IUPAC name is ethyl 4-[(1R,9S,11S)-9-[5-chloro-2-[2-(3-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 Name	ethyl 4-[(1R,9S,11S)-9-[5-chloro-2-[2-(3-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	43850862
Molecular Formula	C37H32ClN3O7S2
Molecular Weight	730.26 g/mol
Exact Mass	729.14
IUPAC Name	ethyl 4-[(1R,9S,11S)-9-[5-chloro-2-[2-(3-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
SMILES	CCOC(=O)c1ccc(N2C(=O)C3C(C2=O)[C@@H]2C[C@H]3C3Sc4[nH]c(=O)sc4[C@H](c4cc(Cl)ccc4OCC(=O)Nc4cccc(C)c4)C32)cc1
InChI	InChI=1S/C37H32ClN3O7S2/c1-3-47-36(45)18-7-10-21(11-8-18)41-34(43)29-23-15-24(30(29)35(41)44)31-28(23)27(32-33(49-31)40-37(46)50-32)22-14-19(38)9-12-25(22)48-16-26(42)39-20-6-4-5-17(2)13-20/h4-14,23-24,27-31H,3,15-16H2,1-2H3,(H,39,42)(H,40,46)/t23-,24-,27-,28?,29?,30?,31?/m1/s1
InChIKey	OQSIHNFJTWJLIK-IVPNMWTPSA-N
XLogP	6.27
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	730.26
LogP ≤ 5	6.27
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-[5-chloro-2-[2-(3-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,9S,11S)-9-[5-chloro-2-[2-(3-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 43850862) is ethyl 4-[(1R,9S,11S)-9-[5-chloro-2-[2-(3-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,9S,11S)-9-[5-chloro-2-[2-(3-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,9S,11S)-9-[5-chloro-2-[2-(3-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)C3C(C2=O)[C@@H]2C[C@H]3C3Sc4[nH]c(=O)sc4[C@H](c4cc(Cl)ccc4OCC(=O)Nc4cccc(C)c4)C32)cc1.

What is the InChIKey of ethyl 4-[(1R,9S,11S)-9-[5-chloro-2-[2-(3-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 OQSIHNFJTWJLIK-IVPNMWTPSA-N. The full InChI is InChI=1S/C37H32ClN3O7S2/c1-3-47-36(45)18-7-10-21(11-8-18)41-34(43)29-23-15-24(30(29)35(41)44)31-28(23)27(32-33(49-31)40-37(46)50-32)22-14-19(38)9-12-25(22)48-16-26(42)39-20-6-4-5-17(2)13-20/h4-14,23-24,27-31H,3,15-16H2,1-2H3,(H,39,42)(H,40,46)/t23-,24-,27-,28?,29?,30?,31?/m1/s1.

What are the key properties of ethyl 4-[(1R,9S,11S)-9-[5-chloro-2-[2-(3-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,9S,11S)-9-[5-chloro-2-[2-(3-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 730.26 g/mol, XLogP of 6.27, 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-[5-chloro-2-[2-(3-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 43850862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).