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

C36H39N7O7 — CID 71606247

IUPACethyl 4-[[4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate
SMILESCCOC(=O)c1nc(NC(=O)c2cc(-c3ccc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4CCC[C@H]4C=N5)cc3)cn2C)cn1C
InChIInChI=1S/C36H39N7O7/c1-5-49-36(47)33-39-31(21-42(33)3)40-34(45)28-16-23(20-41(28)2)22-10-12-24(13-11-22)38-32(44)9-7-15-50-30-18-27-26(17-29(30)48-4)35(46)43-14-6-8-25(43)19-37-27/h10-13,16-21,25H,5-9,14-15H2,1-4H3,(H,38,44)(H,40,45)/t25-/m0/s1
InChIKeySVTPGRBHRQOEOO-VWLOTQADSA-N
MW681.75 g/mol
LogP4.98
Rot. Bonds12

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

ethyl 4-[[4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate (PubChem CID 71606247) has the molecular formula C36H39N7O7 and a molecular weight of 681.75 g/mol. Its IUPAC name is ethyl 4-[[4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate
PubChem CID71606247
Molecular FormulaC36H39N7O7
Molecular Weight681.75 g/mol
Exact Mass681.29
IUPAC Nameethyl 4-[[4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate
SMILESCCOC(=O)c1nc(NC(=O)c2cc(-c3ccc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4CCC[C@H]4C=N5)cc3)cn2C)cn1C
InChIInChI=1S/C36H39N7O7/c1-5-49-36(47)33-39-31(21-42(33)3)40-34(45)28-16-23(20-41(28)2)22-10-12-24(13-11-22)38-32(44)9-7-15-50-30-18-27-26(17-29(30)48-4)35(46)43-14-6-8-25(43)19-37-27/h10-13,16-21,25H,5-9,14-15H2,1-4H3,(H,38,44)(H,40,45)/t25-/m0/s1
InChIKeySVTPGRBHRQOEOO-VWLOTQADSA-N
XLogP4.98
TPSA158.38 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.75
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate?
The IUPAC name of ethyl 4-[[4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate (CID 71606247) is ethyl 4-[[4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate?
The canonical SMILES for ethyl 4-[[4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate is CCOC(=O)c1nc(NC(=O)c2cc(-c3ccc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4CCC[C@H]4C=N5)cc3)cn2C)cn1C.
What is the InChIKey of ethyl 4-[[4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate?
The InChIKey is SVTPGRBHRQOEOO-VWLOTQADSA-N. The full InChI is InChI=1S/C36H39N7O7/c1-5-49-36(47)33-39-31(21-42(33)3)40-34(45)28-16-23(20-41(28)2)22-10-12-24(13-11-22)38-32(44)9-7-15-50-30-18-27-26(17-29(30)48-4)35(46)43-14-6-8-25(43)19-37-27/h10-13,16-21,25H,5-9,14-15H2,1-4H3,(H,38,44)(H,40,45)/t25-/m0/s1.
What are the key properties of ethyl 4-[[4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate?
ethyl 4-[[4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate has a molecular weight of 681.75 g/mol, XLogP of 4.98, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate is sourced from PubChem (CID 71606247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).