tert-butyl 4-[2-[[4-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]benzoyl]amino]-1-methylimidazole-2-carbonyl]amino]ethyl]piperazine-1-carboxylate

C39H44N10O6 — CID 10372889

IUPACtert-butyl 4-[2-[[4-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]benzoyl]amino]-1-methylimidazole-2-carbonyl]amino]ethyl]piperazine-1-carboxylate
SMILESCn1cc(NC(=O)c2cc3ccccc3cn2)cc1C(=O)Nc1ccc(C(=O)Nc2cn(C)c(C(=O)NCCN3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1
InChIInChI=1S/C39H44N10O6/c1-39(2,3)55-38(54)49-18-16-48(17-19-49)15-14-40-37(53)33-44-32(24-47(33)5)45-34(50)25-10-12-28(13-11-25)42-36(52)31-21-29(23-46(31)4)43-35(51)30-20-26-8-6-7-9-27(26)22-41-30/h6-13,20-24H,14-19H2,1-5H3,(H,40,53)(H,42,52)(H,43,51)(H,45,50)
InChIKeyAWMUUGABJMXNPD-UHFFFAOYSA-N
MW748.85 g/mol
LogP4.35
Rot. Bonds10

About tert-butyl 4-[2-[[4-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]benzoyl]amino]-1-methylimidazole-2-carbonyl]amino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[4-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]benzoyl]amino]-1-methylimidazole-2-carbonyl]amino]ethyl]piperazine-1-carboxylate (PubChem CID 10372889) has the molecular formula C39H44N10O6 and a molecular weight of 748.85 g/mol. Its IUPAC name is tert-butyl 4-[2-[[4-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]benzoyl]amino]-1-methylimidazole-2-carbonyl]amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[4-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]benzoyl]amino]-1-methylimidazole-2-carbonyl]amino]ethyl]piperazine-1-carboxylate
PubChem CID10372889
Molecular FormulaC39H44N10O6
Molecular Weight748.85 g/mol
Exact Mass748.34
IUPAC Nametert-butyl 4-[2-[[4-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]benzoyl]amino]-1-methylimidazole-2-carbonyl]amino]ethyl]piperazine-1-carboxylate
SMILESCn1cc(NC(=O)c2cc3ccccc3cn2)cc1C(=O)Nc1ccc(C(=O)Nc2cn(C)c(C(=O)NCCN3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1
InChIInChI=1S/C39H44N10O6/c1-39(2,3)55-38(54)49-18-16-48(17-19-49)15-14-40-37(53)33-44-32(24-47(33)5)45-34(50)25-10-12-28(13-11-25)42-36(52)31-21-29(23-46(31)4)43-35(51)30-20-26-8-6-7-9-27(26)22-41-30/h6-13,20-24H,14-19H2,1-5H3,(H,40,53)(H,42,52)(H,43,51)(H,45,50)
InChIKeyAWMUUGABJMXNPD-UHFFFAOYSA-N
XLogP4.35
TPSA184.82 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.85
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[2-[[4-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]benzoyl]amino]-1-methylimidazole-2-carbonyl]amino]ethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

N-[1-methyl-5-[[4-[[1-methyl-2-(2-piperazin-1-ylethylcarbamoyl)imidazol-4-yl]carbamoyl]phenyl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide
CID 10009431
N-[5-[[4-[[2-[2-[4-(2-hydroxypropyl)piperazin-1-yl]ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide
CID 10372609
N-[1-methyl-5-[[4-[[1-methyl-2-[2-(4-methylsulfonylpiperazin-1-yl)ethylcarbamoyl]imidazol-4-yl]carbamoyl]phenyl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide
CID 10101426
N-[5-[[4-[[2-[2-[bis(2-methoxyethyl)amino]ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide
CID 10009905
N-[5-(2-aminoethylcarbamoyl)-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide
CID 23518740
tert-butyl N-[1-methyl-5-[[1-methyl-2-[3-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]propylcarbamoyl]imidazol-4-yl]carbamoyl]pyrrol-3-yl]carbamate
CID 58945343
4-benzamido-N-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 57398250
4-N-[2-[[2-[[2-(2-cyanoethylcarbamoyl)-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-N-[5-[[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]benzene-1,4-dicarboxamide
CID 15460566
1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxylic acid
CID 166705177
tert-butyl N-[1-methyl-2-[[1-methyl-5-[[3-[[1-methyl-2-[[1-methyl-5-[[3-[[1-methyl-2-(propylcarbamoyl)imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]carbamate
CID 166694349
tert-butyl N-[1-methyl-2-[[1-methyl-5-[[3-[[1-methyl-2-(propylcarbamoyl)imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]carbamate
CID 175402456
N-[1-methyl-5-[2-(4-methylmorpholin-4-ium-4-yl)ethylcarbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide
CID 23518726

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[4-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]benzoyl]amino]-1-methylimidazole-2-carbonyl]amino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[4-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]benzoyl]amino]-1-methylimidazole-2-carbonyl]amino]ethyl]piperazine-1-carboxylate (CID 10372889) is tert-butyl 4-[2-[[4-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]benzoyl]amino]-1-methylimidazole-2-carbonyl]amino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[4-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]benzoyl]amino]-1-methylimidazole-2-carbonyl]amino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[4-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]benzoyl]amino]-1-methylimidazole-2-carbonyl]amino]ethyl]piperazine-1-carboxylate is Cn1cc(NC(=O)c2cc3ccccc3cn2)cc1C(=O)Nc1ccc(C(=O)Nc2cn(C)c(C(=O)NCCN3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1.
What is the InChIKey of tert-butyl 4-[2-[[4-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]benzoyl]amino]-1-methylimidazole-2-carbonyl]amino]ethyl]piperazine-1-carboxylate?
The InChIKey is AWMUUGABJMXNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N10O6/c1-39(2,3)55-38(54)49-18-16-48(17-19-49)15-14-40-37(53)33-44-32(24-47(33)5)45-34(50)25-10-12-28(13-11-25)42-36(52)31-21-29(23-46(31)4)43-35(51)30-20-26-8-6-7-9-27(26)22-41-30/h6-13,20-24H,14-19H2,1-5H3,(H,40,53)(H,42,52)(H,43,51)(H,45,50).
What are the key properties of tert-butyl 4-[2-[[4-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]benzoyl]amino]-1-methylimidazole-2-carbonyl]amino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[4-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]benzoyl]amino]-1-methylimidazole-2-carbonyl]amino]ethyl]piperazine-1-carboxylate has a molecular weight of 748.85 g/mol, XLogP of 4.35, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[4-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]benzoyl]amino]-1-methylimidazole-2-carbonyl]amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 10372889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).