ethyl 4-[(1R,11S)-6,13,15-trioxo-9-(2-phenylmethoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate

C35H30N2O6S2 — CID 43849389

About ethyl 4-[(1R,11S)-6,13,15-trioxo-9-(2-phenylmethoxyphenyl)-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,11S)-6,13,15-trioxo-9-(2-phenylmethoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate (PubChem CID 43849389) has the molecular formula C35H30N2O6S2 and a molecular weight of 638.77 g/mol. Its IUPAC name is ethyl 4-[(1R,11S)-6,13,15-trioxo-9-(2-phenylmethoxyphenyl)-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,11S)-6,13,15-trioxo-9-(2-phenylmethoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate
• PubChem CID: 43849389
• Molecular Formula: C35H30N2O6S2
• Molecular Weight: 638.77 g/mol
• Exact Mass: 638.15
• IUPAC Name: ethyl 4-[(1R,11S)-6,13,15-trioxo-9-(2-phenylmethoxyphenyl)-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)sc4C(c4ccccc4OCc4ccccc4)C32)cc1
• InChI: InChI=1S/C35H30N2O6S2/c1-2-42-34(40)19-12-14-20(15-13-19)37-32(38)27-22-16-23(28(27)33(37)39)29-26(22)25(30-31(44-29)36-35(41)45-30)21-10-6-7-11-24(21)43-17-18-8-4-3-5-9-18/h3-15,22-23,25-29H,2,16-17H2,1H3,(H,36,41)/t22-,23-,25?,26?,27?,28?,29?/m1/s1
• InChIKey: KSDPMODESJXJHM-OJSUNVOQSA-N
• XLogP: 5.87
• TPSA: 105.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.77
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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,11S)-6,13,15-trioxo-9-(2-phenylmethoxyphenyl)-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,11S)-6,13,15-trioxo-9-(2-phenylmethoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate (CID 43849389) is ethyl 4-[(1R,11S)-6,13,15-trioxo-9-(2-phenylmethoxyphenyl)-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,11S)-6,13,15-trioxo-9-(2-phenylmethoxyphenyl)-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,11S)-6,13,15-trioxo-9-(2-phenylmethoxyphenyl)-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)sc4C(c4ccccc4OCc4ccccc4)C32)cc1.

What is the InChIKey of ethyl 4-[(1R,11S)-6,13,15-trioxo-9-(2-phenylmethoxyphenyl)-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 KSDPMODESJXJHM-OJSUNVOQSA-N. The full InChI is InChI=1S/C35H30N2O6S2/c1-2-42-34(40)19-12-14-20(15-13-19)37-32(38)27-22-16-23(28(27)33(37)39)29-26(22)25(30-31(44-29)36-35(41)45-30)21-10-6-7-11-24(21)43-17-18-8-4-3-5-9-18/h3-15,22-23,25-29H,2,16-17H2,1H3,(H,36,41)/t22-,23-,25?,26?,27?,28?,29?/m1/s1.

What are the key properties of ethyl 4-[(1R,11S)-6,13,15-trioxo-9-(2-phenylmethoxyphenyl)-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,11S)-6,13,15-trioxo-9-(2-phenylmethoxyphenyl)-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 638.77 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(1R,11S)-6,13,15-trioxo-9-(2-phenylmethoxyphenyl)-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 43849389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).