methyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate

C27H33N11O6 — CID 15959166

IUPACmethyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2nc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)CCCN)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C27H33N11O6/c1-35-11-15(29-25(41)22-32-19(13-37(22)3)31-21(39)7-6-8-28)9-17(35)24(40)34-20-14-38(4)23(33-20)26(42)30-16-10-18(27(43)44-5)36(2)12-16/h9-14H,6-8,28H2,1-5H3,(H,29,41)(H,30,42)(H,31,39)(H,34,40)
InChIKeyJTRVHOUWSACUMO-UHFFFAOYSA-N
MW607.63 g/mol
LogP1.05
Rot. Bonds11

About methyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate

methyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate (PubChem CID 15959166) has the molecular formula C27H33N11O6 and a molecular weight of 607.63 g/mol. Its IUPAC name is methyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
PubChem CID15959166
Molecular FormulaC27H33N11O6
Molecular Weight607.63 g/mol
Exact Mass607.26
IUPAC Namemethyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2nc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)CCCN)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C27H33N11O6/c1-35-11-15(29-25(41)22-32-19(13-37(22)3)31-21(39)7-6-8-28)9-17(35)24(40)34-20-14-38(4)23(33-20)26(42)30-16-10-18(27(43)44-5)36(2)12-16/h9-14H,6-8,28H2,1-5H3,(H,29,41)(H,30,42)(H,31,39)(H,34,40)
InChIKeyJTRVHOUWSACUMO-UHFFFAOYSA-N
XLogP1.05
TPSA214.22 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.63
LogP ≤ 51.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze methyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate with MolForge

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Related Compounds

N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-(2-bromoprop-2-enoylamino)-1-methylimidazole-2-carboxamide;hydrochloride
CID 10147046
4-[4-[[4-[[4-[3-[[4-[3-(3-aminopropanoylamino)propanoylamino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[3-[[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-1-methylimidazole-2-carboxamide
CID 71770198
4-[4-[[4-[[4-[[4-[[4-[3-(3-aminopropanoylamino)propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[3-[[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-1-methylimidazole-2-carboxamide
CID 71770323
4-[4-[[4-[[4-[3-[[4-[3-(3-aminopropanoylamino)propanoylamino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[5-[[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 71770324
4-[3-[[4-[[4-[[4-[4-[[4-[[4-[[4-[3-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-N-[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 25265807
4-[4-[[4-[[4-[[4-[[4-[3-(3-aminopropanoylamino)propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[5-[[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 71770197
4-acetamido-N-[5-[[3-[[2-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 118710555
4-acetamido-N-[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 118710556
4-acetamido-N-[5-[[3-[[2-[[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[5-[[3-[[2-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 118710557
4-acetamido-N-[2-[[5-[[3-[[2-[[5-[[5-[[4-[[2-[[5-[[5-[[3-[[2-[[5-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide
CID 127050006
4-acetamido-N-[2-[[3-[[3-[[2-[[5-[[5-[[4-[[2-[[5-[[5-[[3-[[2-[[5-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide
CID 127050619
4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[2-[[3-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide
CID 155520771

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate (CID 15959166) is methyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate is COC(=O)c1cc(NC(=O)c2nc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)CCCN)cn4C)cn3C)cn2C)cn1C.
What is the InChIKey of methyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate?
The InChIKey is JTRVHOUWSACUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N11O6/c1-35-11-15(29-25(41)22-32-19(13-37(22)3)31-21(39)7-6-8-28)9-17(35)24(40)34-20-14-38(4)23(33-20)26(42)30-16-10-18(27(43)44-5)36(2)12-16/h9-14H,6-8,28H2,1-5H3,(H,29,41)(H,30,42)(H,31,39)(H,34,40).
What are the key properties of methyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate?
methyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate has a molecular weight of 607.63 g/mol, XLogP of 1.05, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 15959166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).