ethyl 4-[(9S)-9-[3-ethoxy-4-[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

About ethyl 4-[(9S)-9-[3-ethoxy-4-[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

ethyl 4-[(9S)-9-[3-ethoxy-4-[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 (PubChem CID 78581338) has the molecular formula C42H37N3O8S2 and a molecular weight of 775.90 g/mol. Its IUPAC name is ethyl 4-[(9S)-9-[3-ethoxy-4-[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.

Molecular Properties

Compound Name	ethyl 4-[(9S)-9-[3-ethoxy-4-[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
PubChem CID	78581338
Molecular Formula	C42H37N3O8S2
Molecular Weight	775.90 g/mol
Exact Mass	775.20
IUPAC Name	ethyl 4-[(9S)-9-[3-ethoxy-4-[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
SMILES	CCOC(=O)c1ccc(N2C(=O)C3C4CC(C3C2=O)C2C(c3ccc(OCC(=O)Nc5ccc6ccccc6c5)c(OCC)c3)c3sc(=O)[nH]c3SC42)cc1
InChI	InChI=1S/C42H37N3O8S2/c1-3-51-30-18-24(12-16-29(30)53-20-31(46)43-25-13-9-21-7-5-6-8-23(21)17-25)32-33-27-19-28(36(33)54-38-37(32)55-42(50)44-38)35-34(27)39(47)45(40(35)48)26-14-10-22(11-15-26)41(49)52-4-2/h5-18,27-28,32-36H,3-4,19-20H2,1-2H3,(H,43,46)(H,44,50)
InChIKey	NLOCRLDEFGUORY-UHFFFAOYSA-N
XLogP	6.86
TPSA	144.10 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	10
Heavy Atoms	55
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.90
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[(9S)-9-[3-ethoxy-4-[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?

The IUPAC name of ethyl 4-[(9S)-9-[3-ethoxy-4-[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 78581338) is ethyl 4-[(9S)-9-[3-ethoxy-4-[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.

What is the SMILES notation for ethyl 4-[(9S)-9-[3-ethoxy-4-[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?

The canonical SMILES for ethyl 4-[(9S)-9-[3-ethoxy-4-[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 is CCOC(=O)c1ccc(N2C(=O)C3C4CC(C3C2=O)C2C(c3ccc(OCC(=O)Nc5ccc6ccccc6c5)c(OCC)c3)c3sc(=O)[nH]c3SC42)cc1.

What is the InChIKey of ethyl 4-[(9S)-9-[3-ethoxy-4-[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?

The InChIKey is NLOCRLDEFGUORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37N3O8S2/c1-3-51-30-18-24(12-16-29(30)53-20-31(46)43-25-13-9-21-7-5-6-8-23(21)17-25)32-33-27-19-28(36(33)54-38-37(32)55-42(50)44-38)35-34(27)39(47)45(40(35)48)26-14-10-22(11-15-26)41(49)52-4-2/h5-18,27-28,32-36H,3-4,19-20H2,1-2H3,(H,43,46)(H,44,50).

What are the key properties of ethyl 4-[(9S)-9-[3-ethoxy-4-[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?

ethyl 4-[(9S)-9-[3-ethoxy-4-[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 has a molecular weight of 775.90 g/mol, XLogP of 6.86, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(9S)-9-[3-ethoxy-4-[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 is sourced from PubChem (CID 78581338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).