methyl 2-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazol-2-yl]-3H-benzimidazole-5-carboxylate

C24H27N7O5 — CID 12068003

IUPACmethyl 2-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazol-2-yl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3nc(NC(=O)c4cc(NC(=O)OC(C)(C)C)cn4C)cn3C)[nH]c2c1
InChIInChI=1S/C24H27N7O5/c1-24(2,3)36-23(34)25-14-10-17(30(4)11-14)21(32)29-18-12-31(5)20(28-18)19-26-15-8-7-13(22(33)35-6)9-16(15)27-19/h7-12H,1-6H3,(H,25,34)(H,26,27)(H,29,32)
InChIKeyFLTYUANFEHKINZ-UHFFFAOYSA-N
MW493.52 g/mol
LogP3.69
Rot. Bonds5

About methyl 2-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazol-2-yl]-3H-benzimidazole-5-carboxylate

methyl 2-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazol-2-yl]-3H-benzimidazole-5-carboxylate (PubChem CID 12068003) has the molecular formula C24H27N7O5 and a molecular weight of 493.52 g/mol. Its IUPAC name is methyl 2-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazol-2-yl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazol-2-yl]-3H-benzimidazole-5-carboxylate
PubChem CID12068003
Molecular FormulaC24H27N7O5
Molecular Weight493.52 g/mol
Exact Mass493.21
IUPAC Namemethyl 2-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazol-2-yl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3nc(NC(=O)c4cc(NC(=O)OC(C)(C)C)cn4C)cn3C)[nH]c2c1
InChIInChI=1S/C24H27N7O5/c1-24(2,3)36-23(34)25-14-10-17(30(4)11-14)21(32)29-18-12-31(5)20(28-18)19-26-15-8-7-13(22(33)35-6)9-16(15)27-19/h7-12H,1-6H3,(H,25,34)(H,26,27)(H,29,32)
InChIKeyFLTYUANFEHKINZ-UHFFFAOYSA-N
XLogP3.69
TPSA145.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazol-2-yl]-3H-benzimidazole-5-carboxylic acid
CID 12068004
methyl 2-[3-methoxy-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]-3H-benzimidazole-5-carboxylate
CID 69485384
(5-methoxycarbonyl-1-methylpyrrol-3-yl) 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carboxylate
CID 59799128
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
methyl 1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]phenyl]imidazole-2-carboxylate
CID 67253107
methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-2-carboxylate
CID 147345487
tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate
CID 139573166
tert-butyl N-[5-[[5-[hydroxy(methoxy)methyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamate
CID 143423602
methyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 3008656
5-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]-1-benzothiophene-2-carboxylic acid
CID 142617368
N-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-2-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide
CID 164627494
tert-butyl N-[1-methyl-5-[[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamate
CID 129236892

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazol-2-yl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazol-2-yl]-3H-benzimidazole-5-carboxylate (CID 12068003) is methyl 2-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazol-2-yl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazol-2-yl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazol-2-yl]-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(-c3nc(NC(=O)c4cc(NC(=O)OC(C)(C)C)cn4C)cn3C)[nH]c2c1.
What is the InChIKey of methyl 2-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazol-2-yl]-3H-benzimidazole-5-carboxylate?
The InChIKey is FLTYUANFEHKINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O5/c1-24(2,3)36-23(34)25-14-10-17(30(4)11-14)21(32)29-18-12-31(5)20(28-18)19-26-15-8-7-13(22(33)35-6)9-16(15)27-19/h7-12H,1-6H3,(H,25,34)(H,26,27)(H,29,32).
What are the key properties of methyl 2-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazol-2-yl]-3H-benzimidazole-5-carboxylate?
methyl 2-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazol-2-yl]-3H-benzimidazole-5-carboxylate has a molecular weight of 493.52 g/mol, XLogP of 3.69, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazol-2-yl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 12068003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).