ethyl 2-[[4-[[2-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxylate

C33H34N8O8S2 — CID 71817540

About ethyl 2-[[4-[[2-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxylate

ethyl 2-[[4-[[2-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 71817540) has the molecular formula C33H34N8O8S2 and a molecular weight of 734.82 g/mol. Its IUPAC name is ethyl 2-[[4-[[2-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[[2-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxylate
• PubChem CID: 71817540
• Molecular Formula: C33H34N8O8S2
• Molecular Weight: 734.82 g/mol
• Exact Mass: 734.19
• IUPAC Name: ethyl 2-[[4-[[2-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxylate
• SMILES: CCOC(=O)c1csc(NC(=O)c2cc(NC(=O)c3csc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4CCC[C@H]4C=N5)n3)cn2C)n1
• InChI: InChI=1S/C33H34N8O8S2/c1-4-48-31(46)23-17-51-33(37-23)39-29(44)24-11-18(15-40(24)2)35-28(43)22-16-50-32(36-22)38-27(42)8-6-10-49-26-13-21-20(12-25(26)47-3)30(45)41-9-5-7-19(41)14-34-21/h11-17,19H,4-10H2,1-3H3,(H,35,43)(H,36,38,42)(H,37,39,44)/t19-/m0/s1
• InChIKey: LYMBDIIICMHHGF-IBGZPJMESA-N
• XLogP: 4.75
• TPSA: 195.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.82
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[[2-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxylate?

The IUPAC name of ethyl 2-[[4-[[2-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxylate (CID 71817540) is ethyl 2-[[4-[[2-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for ethyl 2-[[4-[[2-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxylate?

The canonical SMILES for ethyl 2-[[4-[[2-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=O)c2cc(NC(=O)c3csc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4CCC[C@H]4C=N5)n3)cn2C)n1.

What is the InChIKey of ethyl 2-[[4-[[2-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxylate?

The InChIKey is LYMBDIIICMHHGF-IBGZPJMESA-N. The full InChI is InChI=1S/C33H34N8O8S2/c1-4-48-31(46)23-17-51-33(37-23)39-29(44)24-11-18(15-40(24)2)35-28(43)22-16-50-32(36-22)38-27(42)8-6-10-49-26-13-21-20(12-25(26)47-3)30(45)41-9-5-7-19(41)14-34-21/h11-17,19H,4-10H2,1-3H3,(H,35,43)(H,36,38,42)(H,37,39,44)/t19-/m0/s1.

What are the key properties of ethyl 2-[[4-[[2-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxylate?

ethyl 2-[[4-[[2-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 734.82 g/mol, XLogP of 4.75, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[[2-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 71817540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).