4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-[methyl(propyl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide

C48H52N12O8 — CID 59440199

IUPAC4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-[methyl(propyl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide
SMILESCCCN(C)C(=O)c1cc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)c4cc(NC(=O)CCCOc5cc6c(cc5OC)C(=O)N5c7ccccc7CC5C=N6)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C48H52N12O8/c1-8-15-55(2)48(66)38-20-31(26-58(38)5)51-44(62)36-19-30(25-57(36)4)52-46(64)43-53-41(27-59(43)6)54-45(63)37-18-29(24-56(37)3)50-42(61)14-11-16-68-40-22-34-33(21-39(40)67-7)47(65)60-32(23-49-34)17-28-12-9-10-13-35(28)60/h9-10,12-13,18-27,32H,8,11,14-17H2,1-7H3,(H,50,61)(H,51,62)(H,52,64)(H,54,63)
InChIKeyIPBHEVVVFZLVLE-UHFFFAOYSA-N
MW925.02 g/mol
LogP5.77
Rot. Bonds16

About 4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-[methyl(propyl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide

4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-[methyl(propyl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide (PubChem CID 59440199) has the molecular formula C48H52N12O8 and a molecular weight of 925.02 g/mol. Its IUPAC name is 4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-[methyl(propyl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide.

Molecular Properties

Compound Name4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-[methyl(propyl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide
PubChem CID59440199
Molecular FormulaC48H52N12O8
Molecular Weight925.02 g/mol
Exact Mass924.40
IUPAC Name4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-[methyl(propyl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide
SMILESCCCN(C)C(=O)c1cc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)c4cc(NC(=O)CCCOc5cc6c(cc5OC)C(=O)N5c7ccccc7CC5C=N6)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C48H52N12O8/c1-8-15-55(2)48(66)38-20-31(26-58(38)5)51-44(62)36-19-30(25-57(36)4)52-46(64)43-53-41(27-59(43)6)54-45(63)37-18-29(24-56(37)3)50-42(61)14-11-16-68-40-22-34-33(21-39(40)67-7)47(65)60-32(23-49-34)17-28-12-9-10-13-35(28)60/h9-10,12-13,18-27,32H,8,11,14-17H2,1-7H3,(H,50,61)(H,51,62)(H,52,64)(H,54,63)
InChIKeyIPBHEVVVFZLVLE-UHFFFAOYSA-N
XLogP5.77
TPSA220.45 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.02
LogP ≤ 55.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-[methyl(propyl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-[methyl(propyl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide?
The IUPAC name of 4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-[methyl(propyl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide (CID 59440199) is 4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-[methyl(propyl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide.
What is the SMILES notation for 4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-[methyl(propyl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide?
The canonical SMILES for 4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-[methyl(propyl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide is CCCN(C)C(=O)c1cc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)c4cc(NC(=O)CCCOc5cc6c(cc5OC)C(=O)N5c7ccccc7CC5C=N6)cn4C)cn3C)cn2C)cn1C.
What is the InChIKey of 4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-[methyl(propyl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide?
The InChIKey is IPBHEVVVFZLVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52N12O8/c1-8-15-55(2)48(66)38-20-31(26-58(38)5)51-44(62)36-19-30(25-57(36)4)52-46(64)43-53-41(27-59(43)6)54-45(63)37-18-29(24-56(37)3)50-42(61)14-11-16-68-40-22-34-33(21-39(40)67-7)47(65)60-32(23-49-34)17-28-12-9-10-13-35(28)60/h9-10,12-13,18-27,32H,8,11,14-17H2,1-7H3,(H,50,61)(H,51,62)(H,52,64)(H,54,63).
What are the key properties of 4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-[methyl(propyl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide?
4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-[methyl(propyl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide has a molecular weight of 925.02 g/mol, XLogP of 5.77, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-[methyl(propyl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide is sourced from PubChem (CID 59440199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).