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

C35H37N7O7 — CID 71606572

IUPACmethyl 4-[4-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(NC(=O)c3nc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4CCC[C@H]4C=N5)cn3C)cc2)cn1C
InChIInChI=1S/C35H37N7O7/c1-40-19-22(15-27(40)35(46)48-4)21-9-11-23(12-10-21)37-33(44)32-39-30(20-41(32)2)38-31(43)8-6-14-49-29-17-26-25(16-28(29)47-3)34(45)42-13-5-7-24(42)18-36-26/h9-12,15-20,24H,5-8,13-14H2,1-4H3,(H,37,44)(H,38,43)/t24-/m0/s1
InChIKeyOUCOTVAZSLYRJX-DEOSSOPVSA-N
MW667.72 g/mol
LogP4.59
Rot. Bonds11

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

methyl 4-[4-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylate (PubChem CID 71606572) has the molecular formula C35H37N7O7 and a molecular weight of 667.72 g/mol. Its IUPAC name is methyl 4-[4-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylate
PubChem CID71606572
Molecular FormulaC35H37N7O7
Molecular Weight667.72 g/mol
Exact Mass667.28
IUPAC Namemethyl 4-[4-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(NC(=O)c3nc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4CCC[C@H]4C=N5)cn3C)cc2)cn1C
InChIInChI=1S/C35H37N7O7/c1-40-19-22(15-27(40)35(46)48-4)21-9-11-23(12-10-21)37-33(44)32-39-30(20-41(32)2)38-31(43)8-6-14-49-29-17-26-25(16-28(29)47-3)34(45)42-13-5-7-24(42)18-36-26/h9-12,15-20,24H,5-8,13-14H2,1-4H3,(H,37,44)(H,38,43)/t24-/m0/s1
InChIKeyOUCOTVAZSLYRJX-DEOSSOPVSA-N
XLogP4.59
TPSA158.38 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.72
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[4-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylate (CID 71606572) is methyl 4-[4-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[4-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[4-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylate is COC(=O)c1cc(-c2ccc(NC(=O)c3nc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4CCC[C@H]4C=N5)cn3C)cc2)cn1C.
What is the InChIKey of methyl 4-[4-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylate?
The InChIKey is OUCOTVAZSLYRJX-DEOSSOPVSA-N. The full InChI is InChI=1S/C35H37N7O7/c1-40-19-22(15-27(40)35(46)48-4)21-9-11-23(12-10-21)37-33(44)32-39-30(20-41(32)2)38-31(43)8-6-14-49-29-17-26-25(16-28(29)47-3)34(45)42-13-5-7-24(42)18-36-26/h9-12,15-20,24H,5-8,13-14H2,1-4H3,(H,37,44)(H,38,43)/t24-/m0/s1.
What are the key properties of methyl 4-[4-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylate?
methyl 4-[4-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylate has a molecular weight of 667.72 g/mol, XLogP of 4.59, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 71606572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).