methyl 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-benzofuran-2-carboxylate

C33H33N5O8 — CID 175668211

IUPACmethyl 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-benzofuran-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)c3cc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4CCC[C@H]4C=N5)cn3C)ccc2o1
InChIInChI=1S/C33H33N5O8/c1-37-18-21(14-25(37)31(40)36-20-8-9-26-19(12-20)13-29(46-26)33(42)44-3)35-30(39)7-5-11-45-28-16-24-23(15-27(28)43-2)32(41)38-10-4-6-22(38)17-34-24/h8-9,12-18,22H,4-7,10-11H2,1-3H3,(H,35,39)(H,36,40)/t22-/m0/s1
InChIKeyAVQSVEFLULNDQS-QFIPXVFZSA-N
MW627.65 g/mol
LogP4.94
Rot. Bonds10

About methyl 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-benzofuran-2-carboxylate

methyl 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-benzofuran-2-carboxylate (PubChem CID 175668211) has the molecular formula C33H33N5O8 and a molecular weight of 627.65 g/mol. Its IUPAC name is methyl 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-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 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-benzofuran-2-carboxylate
PubChem CID175668211
Molecular FormulaC33H33N5O8
Molecular Weight627.65 g/mol
Exact Mass627.23
IUPAC Namemethyl 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-benzofuran-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)c3cc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4CCC[C@H]4C=N5)cn3C)ccc2o1
InChIInChI=1S/C33H33N5O8/c1-37-18-21(14-25(37)31(40)36-20-8-9-26-19(12-20)13-29(46-26)33(42)44-3)35-30(39)7-5-11-45-28-16-24-23(15-27(28)43-2)32(41)38-10-4-6-22(38)17-34-24/h8-9,12-18,22H,4-7,10-11H2,1-3H3,(H,35,39)(H,36,40)/t22-/m0/s1
InChIKeyAVQSVEFLULNDQS-QFIPXVFZSA-N
XLogP4.94
TPSA153.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.65
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 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-benzofuran-2-carboxylate with MolForge

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Related Compounds

Gwl-78
CID 16082652
methyl 4-[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]phenyl]-1-methylpyrrole-2-carboxylate
CID 71606245
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]phenyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 71606246
methyl 4-[[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-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 71606411
(S)-methyl 4-(4-(4-(4-(7-methoxy-5-oxo-2,3,5,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepine-8-yloxy)butanamido)-1-methyl-1H-pyrrole-2-carboxamido)phenyl)-1-methyl-1H-pyrrole-2-carboxylate
CID 71606413
methyl 5-[[4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 142617052
4-[4-[[4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide
CID 142617160
methyl 3-[[5-[[4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carbonyl]amino]propanoate
CID 153017993
methyl 3-[[5-[[4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]propanoate
CID 155429612
methyl 3-[[5-[[4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]propanoate
CID 155429674
N-(5-{[(5-{[(3-Amino-3-iminopropyl)amino]carbonyl}-1-methyl-1H-pyrrol-3-yl)amino]carbonyl}-1-methyl-1H-pyrrol-3-yl)-4-[(3-{[(11aS)-7-methoxy-5-oxo-2,3,5,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]oxy}propanoyl)amino]-1-methyl-1H-pyrrole-2-carboxamide
CID 513439
methyl 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-carboxylate
CID 16082651

Frequently Asked Questions

What is the IUPAC name of methyl 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-benzofuran-2-carboxylate?
The IUPAC name of methyl 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-benzofuran-2-carboxylate (CID 175668211) is methyl 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-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 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-benzofuran-2-carboxylate?
The canonical SMILES for methyl 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-benzofuran-2-carboxylate is COC(=O)c1cc2cc(NC(=O)c3cc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4CCC[C@H]4C=N5)cn3C)ccc2o1.
What is the InChIKey of methyl 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-benzofuran-2-carboxylate?
The InChIKey is AVQSVEFLULNDQS-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H33N5O8/c1-37-18-21(14-25(37)31(40)36-20-8-9-26-19(12-20)13-29(46-26)33(42)44-3)35-30(39)7-5-11-45-28-16-24-23(15-27(28)43-2)32(41)38-10-4-6-22(38)17-34-24/h8-9,12-18,22H,4-7,10-11H2,1-3H3,(H,35,39)(H,36,40)/t22-/m0/s1.
What are the key properties of methyl 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-benzofuran-2-carboxylate?
methyl 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-benzofuran-2-carboxylate has a molecular weight of 627.65 g/mol, XLogP of 4.94, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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-benzofuran-2-carboxylate is sourced from PubChem (CID 175668211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).