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

C26H32N12O6 — CID 15959170

IUPACmethyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2nc(NC(=O)c3nc(NC(=O)c4nc(NC(=O)CCCN)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C26H32N12O6/c1-35-10-14(9-15(35)26(43)44-5)28-23(40)20-31-17(12-37(20)3)33-25(42)22-32-18(13-38(22)4)34-24(41)21-30-16(11-36(21)2)29-19(39)7-6-8-27/h9-13H,6-8,27H2,1-5H3,(H,28,40)(H,29,39)(H,33,42)(H,34,41)
InChIKeyVXMVVMCHXJDXOQ-UHFFFAOYSA-N
MW608.62 g/mol
LogP0.45
Rot. Bonds11

About methyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-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-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate (PubChem CID 15959170) has the molecular formula C26H32N12O6 and a molecular weight of 608.62 g/mol. Its IUPAC name is methyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-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-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
PubChem CID15959170
Molecular FormulaC26H32N12O6
Molecular Weight608.62 g/mol
Exact Mass608.26
IUPAC Namemethyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2nc(NC(=O)c3nc(NC(=O)c4nc(NC(=O)CCCN)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C26H32N12O6/c1-35-10-14(9-15(35)26(43)44-5)28-23(40)20-31-17(12-37(20)3)33-25(42)22-32-18(13-38(22)4)34-24(41)21-30-16(11-36(21)2)29-19(39)7-6-8-27/h9-13H,6-8,27H2,1-5H3,(H,28,40)(H,29,39)(H,33,42)(H,34,41)
InChIKeyVXMVVMCHXJDXOQ-UHFFFAOYSA-N
XLogP0.45
TPSA227.11 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.62
LogP ≤ 50.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze methyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-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-methylimidazole-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-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate (CID 15959170) is methyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-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-methylimidazole-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-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate is COC(=O)c1cc(NC(=O)c2nc(NC(=O)c3nc(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-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate?
The InChIKey is VXMVVMCHXJDXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N12O6/c1-35-10-14(9-15(35)26(43)44-5)28-23(40)20-31-17(12-37(20)3)33-25(42)22-32-18(13-38(22)4)34-24(41)21-30-16(11-36(21)2)29-19(39)7-6-8-27/h9-13H,6-8,27H2,1-5H3,(H,28,40)(H,29,39)(H,33,42)(H,34,41).
What are the key properties of methyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-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-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate has a molecular weight of 608.62 g/mol, XLogP of 0.45, 11 rotatable bonds, 5 hydrogen bond donors, and 14 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-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 15959170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).