4-[3-[[4-[[4-[(5-bromothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-N-[5-[[3-[2-(diethylamino)ethylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide

C41H51BrN12O7S — CID 10123882

IUPAC4-[3-[[4-[[4-[(5-bromothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-N-[5-[[3-[2-(diethylamino)ethylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
SMILESCCN(CC)CCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)CCNC(=O)c3cc(NC(=O)c4cc(NC(=O)c5ccc(Br)s5)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C41H51BrN12O7S/c1-7-54(8-2)16-15-43-35(55)11-13-44-37(57)29-18-26(22-50(29)3)47-39(59)31-17-25(21-52(31)5)46-36(56)12-14-45-38(58)30-19-27(23-51(30)4)48-40(60)32-20-28(24-53(32)6)49-41(61)33-9-10-34(42)62-33/h9-10,17-24H,7-8,11-16H2,1-6H3,(H,43,55)(H,44,57)(H,45,58)(H,46,56)(H,47,59)(H,48,60)(H,49,61)
InChIKeyIXBVBFBTBISPES-UHFFFAOYSA-N
MW935.91 g/mol
LogP3.96
Rot. Bonds20

About 4-[3-[[4-[[4-[(5-bromothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-N-[5-[[3-[2-(diethylamino)ethylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide

4-[3-[[4-[[4-[(5-bromothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-N-[5-[[3-[2-(diethylamino)ethylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide (PubChem CID 10123882) has the molecular formula C41H51BrN12O7S and a molecular weight of 935.91 g/mol. Its IUPAC name is 4-[3-[[4-[[4-[(5-bromothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-N-[5-[[3-[2-(diethylamino)ethylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[3-[[4-[[4-[(5-bromothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-N-[5-[[3-[2-(diethylamino)ethylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
PubChem CID10123882
Molecular FormulaC41H51BrN12O7S
Molecular Weight935.91 g/mol
Exact Mass934.29
IUPAC Name4-[3-[[4-[[4-[(5-bromothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-N-[5-[[3-[2-(diethylamino)ethylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
SMILESCCN(CC)CCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)CCNC(=O)c3cc(NC(=O)c4cc(NC(=O)c5ccc(Br)s5)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C41H51BrN12O7S/c1-7-54(8-2)16-15-43-35(55)11-13-44-37(57)29-18-26(22-50(29)3)47-39(59)31-17-25(21-52(31)5)46-36(56)12-14-45-38(58)30-19-27(23-51(30)4)48-40(60)32-20-28(24-53(32)6)49-41(61)33-9-10-34(42)62-33/h9-10,17-24H,7-8,11-16H2,1-6H3,(H,43,55)(H,44,57)(H,45,58)(H,46,56)(H,47,59)(H,48,60)(H,49,61)
InChIKeyIXBVBFBTBISPES-UHFFFAOYSA-N
XLogP3.96
TPSA226.66 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.91
LogP ≤ 53.96
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze 4-[3-[[4-[[4-[(5-bromothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-N-[5-[[3-[2-(diethylamino)ethylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide with MolForge

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Related Compounds

N-[5-[[3-(4-aminobutylamino)-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[3-[[4-[[4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylpyrrole-2-carboxamide
CID 10235038
5-bromo-N-[2-[ethyl(propyl)amino]ethyl]thiophene-2-carboxamide
CID 103719320
4-(3-acetamidopropanoylamino)-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 20692572
N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[5-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]thiophene-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide
CID 101224212
N-[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carboxamide
CID 102468386
4-bromo-N-[2-[ethyl(propyl)amino]ethyl]-1-methylpyrrole-2-carboxamide
CID 113247680
4-(3-aminopropanoylamino)-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 14106661
3-[3-[[4-[[4-[[4-[3-[[4-[[4-[[4-[4-[[4-[[4-[[4-[4-(dimethylazaniumyl)butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]propyl-dimethylazanium
CID 23553567
N-[5-[[3-[[5-[[5-[[(3R)-3-amino-4-[[5-[[5-[[5-[[3-[(5-carbamoyl-1-methylpyrrol-3-yl)amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]thiophen-2-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 177210449
N-[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-N'-hydroxyoctanediamide;vanadium(2+);hydrochloride
CID 10462632
4-[(5-chlorothiophene-2-carbonyl)amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
CID 10941267
tert-butyl N-[3-[[1-methyl-5-[[1-methyl-5-[3-[[1-methyl-4-[[1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]carbamate;tert-butyl N-[1-methyl-5-[[1-methyl-5-[3-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamate
CID 159075818

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-[[4-[(5-bromothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-N-[5-[[3-[2-(diethylamino)ethylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-[3-[[4-[[4-[(5-bromothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-N-[5-[[3-[2-(diethylamino)ethylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide (CID 10123882) is 4-[3-[[4-[[4-[(5-bromothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-N-[5-[[3-[2-(diethylamino)ethylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-[3-[[4-[[4-[(5-bromothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-N-[5-[[3-[2-(diethylamino)ethylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-[3-[[4-[[4-[(5-bromothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-N-[5-[[3-[2-(diethylamino)ethylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide is CCN(CC)CCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)CCNC(=O)c3cc(NC(=O)c4cc(NC(=O)c5ccc(Br)s5)cn4C)cn3C)cn2C)cn1C.
What is the InChIKey of 4-[3-[[4-[[4-[(5-bromothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-N-[5-[[3-[2-(diethylamino)ethylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?
The InChIKey is IXBVBFBTBISPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51BrN12O7S/c1-7-54(8-2)16-15-43-35(55)11-13-44-37(57)29-18-26(22-50(29)3)47-39(59)31-17-25(21-52(31)5)46-36(56)12-14-45-38(58)30-19-27(23-51(30)4)48-40(60)32-20-28(24-53(32)6)49-41(61)33-9-10-34(42)62-33/h9-10,17-24H,7-8,11-16H2,1-6H3,(H,43,55)(H,44,57)(H,45,58)(H,46,56)(H,47,59)(H,48,60)(H,49,61).
What are the key properties of 4-[3-[[4-[[4-[(5-bromothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-N-[5-[[3-[2-(diethylamino)ethylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?
4-[3-[[4-[[4-[(5-bromothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-N-[5-[[3-[2-(diethylamino)ethylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide has a molecular weight of 935.91 g/mol, XLogP of 3.96, 20 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-[[4-[(5-bromothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-N-[5-[[3-[2-(diethylamino)ethylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 10123882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).