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

C40H32ClN3O7S2 — CID 19252906

About 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

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 (PubChem CID 19252906) has the molecular formula C40H32ClN3O7S2 and a molecular weight of 766.30 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 19252906
• Molecular Formula: C40H32ClN3O7S2
• Molecular Weight: 766.30 g/mol
• Exact Mass: 765.14
• IUPAC Name: 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
• SMILES: CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@@H]2[C@H](c3cc(Cl)ccc3OCC(=O)Nc3ccc5ccccc5c3)c3sc(=O)[nH]c3S[C@H]42)cc1
• InChI: InChI=1S/C40H32ClN3O7S2/c1-2-50-39(48)20-8-12-24(13-9-20)44-37(46)32-26-17-27(33(32)38(44)47)34-31(26)30(35-36(52-34)43-40(49)53-35)25-16-22(41)10-14-28(25)51-18-29(45)42-23-11-7-19-5-3-4-6-21(19)15-23/h3-16,26-27,30-34H,2,17-18H2,1H3,(H,42,45)(H,43,49)/t26-,27-,30+,31-,32+,33+,34-/m1/s1
• InChIKey: ULDLNBNTCFEUJZ-MBIXLEOWSA-N
• XLogP: 7.12
• TPSA: 134.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.30
LogP ≤ 5	7.12
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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@@H]2[C@H](c3cc(Cl)ccc3OCC(=O)Nc3ccc5ccccc5c3)c3sc(=O)[nH]c3S[C@H]42)cc1.

What is the InChIKey of 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?

The InChIKey is ULDLNBNTCFEUJZ-MBIXLEOWSA-N. The full InChI is InChI=1S/C40H32ClN3O7S2/c1-2-50-39(48)20-8-12-24(13-9-20)44-37(46)32-26-17-27(33(32)38(44)47)34-31(26)30(35-36(52-34)43-40(49)53-35)25-16-22(41)10-14-28(25)51-18-29(45)42-23-11-7-19-5-3-4-6-21(19)15-23/h3-16,26-27,30-34H,2,17-18H2,1H3,(H,42,45)(H,43,49)/t26-,27-,30+,31-,32+,33+,34-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 766.30 g/mol, XLogP of 7.12, 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-[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 is sourced from PubChem (CID 19252906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).