methyl 1-methyl-4-[[5-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]imidazole-2-carboxylate

C29H27N5O8 — CID 10281537

IUPACmethyl 1-methyl-4-[[5-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]imidazole-2-carboxylate
SMILESCOC(=O)c1nc(NC(=O)c2cc3cc(NC(=O)c4cc5cc(NC(=O)OC(C)(C)C)ccc5o4)ccc3o2)cn1C
InChIInChI=1S/C29H27N5O8/c1-29(2,3)42-28(38)31-18-7-9-20-16(11-18)12-21(40-20)25(35)30-17-6-8-19-15(10-17)13-22(41-19)26(36)33-23-14-34(4)24(32-23)27(37)39-5/h6-14H,1-5H3,(H,30,35)(H,31,38)(H,33,36)
InChIKeyGKDCDNGQUJABSC-UHFFFAOYSA-N
MW573.56 g/mol
LogP5.55
Rot. Bonds6

About methyl 1-methyl-4-[[5-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]imidazole-2-carboxylate

methyl 1-methyl-4-[[5-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]imidazole-2-carboxylate (PubChem CID 10281537) has the molecular formula C29H27N5O8 and a molecular weight of 573.56 g/mol. Its IUPAC name is methyl 1-methyl-4-[[5-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]imidazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-[[5-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]imidazole-2-carboxylate
PubChem CID10281537
Molecular FormulaC29H27N5O8
Molecular Weight573.56 g/mol
Exact Mass573.19
IUPAC Namemethyl 1-methyl-4-[[5-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]imidazole-2-carboxylate
SMILESCOC(=O)c1nc(NC(=O)c2cc3cc(NC(=O)c4cc5cc(NC(=O)OC(C)(C)C)ccc5o4)ccc3o2)cn1C
InChIInChI=1S/C29H27N5O8/c1-29(2,3)42-28(38)31-18-7-9-20-16(11-18)12-21(40-20)25(35)30-17-6-8-19-15(10-17)13-22(41-19)26(36)33-23-14-34(4)24(32-23)27(37)39-5/h6-14H,1-5H3,(H,30,35)(H,31,38)(H,33,36)
InChIKeyGKDCDNGQUJABSC-UHFFFAOYSA-N
XLogP5.55
TPSA166.93 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.56
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methyl 1-methyl-4-[[5-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]imidazole-2-carboxylate with MolForge

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Related Compounds

methyl 1-methyl-4-[[6-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexa-1,3-diene-1-carbonyl]amino]imidazole-2-carboxylate
CID 163987000
(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
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
tert-butyl N-(5-formyl-1-methylpyrrol-3-yl)carbamate;methyl 3-[[5-(methylamino)-1-benzofuran-2-carbonyl]amino]propanoate
CID 142617355
5-methoxy-N-(4-methoxyphenyl)-1-benzofuran-2-carboxamide
CID 51432206
methyl 3-[[5-[(1,4-dimethylimidazole-2-carbonyl)amino]-1-benzofuran-2-carbonyl]amino]propanoate
CID 157168866
prop-2-enyl N-[2-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]phenyl]-1H-indol-5-yl]carbamate
CID 145425051
tert-butyl N-[4-(1-benzofuran-2-carbonylamino)phenyl]carbamate;tert-butyl N-[4-(isoquinoline-1-carbonylamino)phenyl]carbamate
CID 159951534
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
tert-butyl N-(2-methyl-1,3-benzoxazol-5-yl)carbamate
CID 65142575
methyl 3-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]-1-benzofuran-2-carbonyl]amino]benzoate
CID 159848285
tert-butyl N-(1,3-dimethylindol-5-yl)carbamate
CID 90162227

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-[[5-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]imidazole-2-carboxylate?
The IUPAC name of methyl 1-methyl-4-[[5-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]imidazole-2-carboxylate (CID 10281537) is methyl 1-methyl-4-[[5-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]imidazole-2-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-[[5-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]imidazole-2-carboxylate?
The canonical SMILES for methyl 1-methyl-4-[[5-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]imidazole-2-carboxylate is COC(=O)c1nc(NC(=O)c2cc3cc(NC(=O)c4cc5cc(NC(=O)OC(C)(C)C)ccc5o4)ccc3o2)cn1C.
What is the InChIKey of methyl 1-methyl-4-[[5-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]imidazole-2-carboxylate?
The InChIKey is GKDCDNGQUJABSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O8/c1-29(2,3)42-28(38)31-18-7-9-20-16(11-18)12-21(40-20)25(35)30-17-6-8-19-15(10-17)13-22(41-19)26(36)33-23-14-34(4)24(32-23)27(37)39-5/h6-14H,1-5H3,(H,30,35)(H,31,38)(H,33,36).
What are the key properties of methyl 1-methyl-4-[[5-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]imidazole-2-carboxylate?
methyl 1-methyl-4-[[5-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]imidazole-2-carboxylate has a molecular weight of 573.56 g/mol, XLogP of 5.55, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-[[5-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]imidazole-2-carboxylate is sourced from PubChem (CID 10281537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).