4-[4-[[(3S)-3,4-diethyl-7-methoxy-5-oxo-3H-1,4-benzodiazepin-8-yl]oxy]butanoylamino]-1-methyl-N-[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide

C34H43N7O6 — CID 146554136

IUPAC4-[4-[[(3S)-3,4-diethyl-7-methoxy-5-oxo-3H-1,4-benzodiazepin-8-yl]oxy]butanoylamino]-1-methyl-N-[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide
SMILESCC[C@H]1C=Nc2cc(OCCCC(=O)Nc3cc(C(=O)Nc4cc(C(=O)N5CCCC5)n(C)c4)n(C)c3)c(OC)cc2C(=O)N1CC
InChIInChI=1S/C34H43N7O6/c1-6-24-19-35-26-18-30(29(46-5)17-25(26)33(44)41(24)7-2)47-14-10-11-31(42)36-22-15-27(38(3)20-22)32(43)37-23-16-28(39(4)21-23)34(45)40-12-8-9-13-40/h15-21,24H,6-14H2,1-5H3,(H,36,42)(H,37,43)/t24-/m0/s1
InChIKeyDUBHHVBRBVOVCY-DEOSSOPVSA-N
MW645.76 g/mol
LogP4.61
Rot. Bonds12

About 4-[4-[[(3S)-3,4-diethyl-7-methoxy-5-oxo-3H-1,4-benzodiazepin-8-yl]oxy]butanoylamino]-1-methyl-N-[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide

4-[4-[[(3S)-3,4-diethyl-7-methoxy-5-oxo-3H-1,4-benzodiazepin-8-yl]oxy]butanoylamino]-1-methyl-N-[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide (PubChem CID 146554136) has the molecular formula C34H43N7O6 and a molecular weight of 645.76 g/mol. Its IUPAC name is 4-[4-[[(3S)-3,4-diethyl-7-methoxy-5-oxo-3H-1,4-benzodiazepin-8-yl]oxy]butanoylamino]-1-methyl-N-[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[(3S)-3,4-diethyl-7-methoxy-5-oxo-3H-1,4-benzodiazepin-8-yl]oxy]butanoylamino]-1-methyl-N-[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide
PubChem CID146554136
Molecular FormulaC34H43N7O6
Molecular Weight645.76 g/mol
Exact Mass645.33
IUPAC Name4-[4-[[(3S)-3,4-diethyl-7-methoxy-5-oxo-3H-1,4-benzodiazepin-8-yl]oxy]butanoylamino]-1-methyl-N-[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide
SMILESCC[C@H]1C=Nc2cc(OCCCC(=O)Nc3cc(C(=O)Nc4cc(C(=O)N5CCCC5)n(C)c4)n(C)c3)c(OC)cc2C(=O)N1CC
InChIInChI=1S/C34H43N7O6/c1-6-24-19-35-26-18-30(29(46-5)17-25(26)33(44)41(24)7-2)47-14-10-11-31(42)36-22-15-27(38(3)20-22)32(43)37-23-16-28(39(4)21-23)34(45)40-12-8-9-13-40/h15-21,24H,6-14H2,1-5H3,(H,36,42)(H,37,43)/t24-/m0/s1
InChIKeyDUBHHVBRBVOVCY-DEOSSOPVSA-N
XLogP4.61
TPSA139.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.76
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[4-[[(3S)-3,4-diethyl-7-methoxy-5-oxo-3H-1,4-benzodiazepin-8-yl]oxy]butanoylamino]-1-methyl-N-[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide with MolForge

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Related Compounds

methyl 4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carboxylate
CID 68843365
4-[4-[[4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[4-(propan-2-ylamino)phenyl]pyrrole-2-carboxamide
CID 170724255
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-[6-[[(6aR)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrole-2-carbonyl]amino]benzoate
CID 126639940
4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[4-(5-methyl-1H-pyrrol-3-yl)phenyl]pyrrole-2-carboxamide
CID 162489081
methyl 4-[4-[[4-[4-[(2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1H-pyrrole-2-carboxylate
CID 167113270
4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[2-(thiomorpholine-4-carbonyl)-1-benzofuran-5-yl]pyrrole-2-carboxamide
CID 129237386
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
4-[(1S)-4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-1-aminobutyl]-1-methyl-N-[1-methyl-5-(thiomorpholine-4-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide
CID 137356915
ethane;N-(1-formyl-2H-azaphosphet-4-yl)-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carboxamide;methyl 4-methoxy-1-methylpyrrole-2-carboxylate
CID 143434572
N-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carboxamide
CID 153489245
methyl 4-[[5-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 154659619

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3S)-3,4-diethyl-7-methoxy-5-oxo-3H-1,4-benzodiazepin-8-yl]oxy]butanoylamino]-1-methyl-N-[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide?
The IUPAC name of 4-[4-[[(3S)-3,4-diethyl-7-methoxy-5-oxo-3H-1,4-benzodiazepin-8-yl]oxy]butanoylamino]-1-methyl-N-[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide (CID 146554136) is 4-[4-[[(3S)-3,4-diethyl-7-methoxy-5-oxo-3H-1,4-benzodiazepin-8-yl]oxy]butanoylamino]-1-methyl-N-[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide.
What is the SMILES notation for 4-[4-[[(3S)-3,4-diethyl-7-methoxy-5-oxo-3H-1,4-benzodiazepin-8-yl]oxy]butanoylamino]-1-methyl-N-[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide?
The canonical SMILES for 4-[4-[[(3S)-3,4-diethyl-7-methoxy-5-oxo-3H-1,4-benzodiazepin-8-yl]oxy]butanoylamino]-1-methyl-N-[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide is CC[C@H]1C=Nc2cc(OCCCC(=O)Nc3cc(C(=O)Nc4cc(C(=O)N5CCCC5)n(C)c4)n(C)c3)c(OC)cc2C(=O)N1CC.
What is the InChIKey of 4-[4-[[(3S)-3,4-diethyl-7-methoxy-5-oxo-3H-1,4-benzodiazepin-8-yl]oxy]butanoylamino]-1-methyl-N-[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide?
The InChIKey is DUBHHVBRBVOVCY-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H43N7O6/c1-6-24-19-35-26-18-30(29(46-5)17-25(26)33(44)41(24)7-2)47-14-10-11-31(42)36-22-15-27(38(3)20-22)32(43)37-23-16-28(39(4)21-23)34(45)40-12-8-9-13-40/h15-21,24H,6-14H2,1-5H3,(H,36,42)(H,37,43)/t24-/m0/s1.
What are the key properties of 4-[4-[[(3S)-3,4-diethyl-7-methoxy-5-oxo-3H-1,4-benzodiazepin-8-yl]oxy]butanoylamino]-1-methyl-N-[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide?
4-[4-[[(3S)-3,4-diethyl-7-methoxy-5-oxo-3H-1,4-benzodiazepin-8-yl]oxy]butanoylamino]-1-methyl-N-[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide has a molecular weight of 645.76 g/mol, XLogP of 4.61, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(3S)-3,4-diethyl-7-methoxy-5-oxo-3H-1,4-benzodiazepin-8-yl]oxy]butanoylamino]-1-methyl-N-[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 146554136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).