ethyl 4-[[5-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carbonyl]amino]-1-methylimidazole-2-carboxylate

C39H40N8O8S — CID 146554251

IUPACethyl 4-[[5-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carbonyl]amino]-1-methylimidazole-2-carboxylate
SMILESCCOC(=O)c1nc(NC(=O)c2cc3cc(NC(=O)c4cc(NC(=O)CCCOc5cc6c(cc5OC)C(=O)N5CCC[C@H]5C=N6)cn4C)ccc3s2)cn1C
InChIInChI=1S/C39H40N8O8S/c1-5-54-39(52)35-43-33(21-46(35)3)44-37(50)32-15-22-14-23(10-11-31(22)56-32)42-36(49)28-16-24(20-45(28)2)41-34(48)9-7-13-55-30-18-27-26(17-29(30)53-4)38(51)47-12-6-8-25(47)19-40-27/h10-11,14-21,25H,5-9,12-13H2,1-4H3,(H,41,48)(H,42,49)(H,44,50)/t25-/m0/s1
InChIKeyFOOOXHGRWPRUKF-VWLOTQADSA-N
MW780.86 g/mol
LogP5.78
Rot. Bonds13

About ethyl 4-[[5-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carbonyl]amino]-1-methylimidazole-2-carboxylate

ethyl 4-[[5-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carbonyl]amino]-1-methylimidazole-2-carboxylate (PubChem CID 146554251) has the molecular formula C39H40N8O8S and a molecular weight of 780.86 g/mol. Its IUPAC name is ethyl 4-[[5-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carbonyl]amino]-1-methylimidazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carbonyl]amino]-1-methylimidazole-2-carboxylate
PubChem CID146554251
Molecular FormulaC39H40N8O8S
Molecular Weight780.86 g/mol
Exact Mass780.27
IUPAC Nameethyl 4-[[5-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carbonyl]amino]-1-methylimidazole-2-carboxylate
SMILESCCOC(=O)c1nc(NC(=O)c2cc3cc(NC(=O)c4cc(NC(=O)CCCOc5cc6c(cc5OC)C(=O)N5CCC[C@H]5C=N6)cn4C)ccc3s2)cn1C
InChIInChI=1S/C39H40N8O8S/c1-5-54-39(52)35-43-33(21-46(35)3)44-37(50)32-15-22-14-23(10-11-31(22)56-32)42-36(49)28-16-24(20-45(28)2)41-34(48)9-7-13-55-30-18-27-26(17-29(30)53-4)38(51)47-12-6-8-25(47)19-40-27/h10-11,14-21,25H,5-9,12-13H2,1-4H3,(H,41,48)(H,42,49)(H,44,50)/t25-/m0/s1
InChIKeyFOOOXHGRWPRUKF-VWLOTQADSA-N
XLogP5.78
TPSA187.48 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.86
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze ethyl 4-[[5-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carbonyl]amino]-1-methylimidazole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carbonyl]amino]-1-methylimidazole-2-carboxylate?
The IUPAC name of ethyl 4-[[5-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carbonyl]amino]-1-methylimidazole-2-carboxylate (CID 146554251) is ethyl 4-[[5-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carbonyl]amino]-1-methylimidazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[5-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carbonyl]amino]-1-methylimidazole-2-carboxylate?
The canonical SMILES for ethyl 4-[[5-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carbonyl]amino]-1-methylimidazole-2-carboxylate is CCOC(=O)c1nc(NC(=O)c2cc3cc(NC(=O)c4cc(NC(=O)CCCOc5cc6c(cc5OC)C(=O)N5CCC[C@H]5C=N6)cn4C)ccc3s2)cn1C.
What is the InChIKey of ethyl 4-[[5-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carbonyl]amino]-1-methylimidazole-2-carboxylate?
The InChIKey is FOOOXHGRWPRUKF-VWLOTQADSA-N. The full InChI is InChI=1S/C39H40N8O8S/c1-5-54-39(52)35-43-33(21-46(35)3)44-37(50)32-15-22-14-23(10-11-31(22)56-32)42-36(49)28-16-24(20-45(28)2)41-34(48)9-7-13-55-30-18-27-26(17-29(30)53-4)38(51)47-12-6-8-25(47)19-40-27/h10-11,14-21,25H,5-9,12-13H2,1-4H3,(H,41,48)(H,42,49)(H,44,50)/t25-/m0/s1.
What are the key properties of ethyl 4-[[5-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carbonyl]amino]-1-methylimidazole-2-carboxylate?
ethyl 4-[[5-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carbonyl]amino]-1-methylimidazole-2-carboxylate has a molecular weight of 780.86 g/mol, XLogP of 5.78, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carbonyl]amino]-1-methylimidazole-2-carboxylate is sourced from PubChem (CID 146554251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).