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

C22H28N8O5 — CID 15959163

IUPACmethyl 4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)CCCN)cn3C)cn2C)cn1C
InChIInChI=1S/C22H28N8O5/c1-28-10-13(8-15(28)20(32)24-14-9-16(22(34)35-4)29(2)11-14)25-21(33)19-27-17(12-30(19)3)26-18(31)6-5-7-23/h8-12H,5-7,23H2,1-4H3,(H,24,32)(H,25,33)(H,26,31)
InChIKeyFELSEPWRNAIBSC-UHFFFAOYSA-N
MW484.52 g/mol
LogP1.07
Rot. Bonds9

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

methyl 4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate (PubChem CID 15959163) has the molecular formula C22H28N8O5 and a molecular weight of 484.52 g/mol. Its IUPAC name is methyl 4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
PubChem CID15959163
Molecular FormulaC22H28N8O5
Molecular Weight484.52 g/mol
Exact Mass484.22
IUPAC Namemethyl 4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)CCCN)cn3C)cn2C)cn1C
InChIInChI=1S/C22H28N8O5/c1-28-10-13(8-15(28)20(32)24-14-9-16(22(34)35-4)29(2)11-14)25-21(33)19-27-17(12-30(19)3)26-18(31)6-5-7-23/h8-12H,5-7,23H2,1-4H3,(H,24,32)(H,25,33)(H,26,31)
InChIKeyFELSEPWRNAIBSC-UHFFFAOYSA-N
XLogP1.07
TPSA167.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Related Compounds

N-[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]-4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carboxamide
CID 44420525
N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide
CID 44454487
N-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide
CID 44589530
N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carboxamide
CID 52949767
N-[1-(3-aminopropyl)-5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]pyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide
CID 57391191
4-[[4-[[1-(3-aminopropyl)-4-formamidoimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(dimethylamino)ethyl]-1-methylimidazole-2-carboxamide
CID 70690898
N-[1-(3-aminopropyl)-5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide
CID 73348993
4-[[1-(3-aminopropyl)-4-formamidopyrrole-2-carbonyl]amino]-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 73348994
N-[3-(dimethylamino)propyl]-4-[[4-[(4-formamido-1-methyl-pyrrole-2-carbonyl)amino]-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-imidazole-2-carboxamide
CID 3009881
Methyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
CID 404109
ethyl 1-methyl-1H,4H-pyrrolo[2,3-d]imidazole-5-carboxylate
CID 18405219
N-[3-(dimethylamino)propyl]-1-ethyl-4-[[4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]imidazole-2-carboxamide
CID 11785550

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate (CID 15959163) is methyl 4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate is COC(=O)c1cc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)CCCN)cn3C)cn2C)cn1C.
What is the InChIKey of methyl 4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate?
The InChIKey is FELSEPWRNAIBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O5/c1-28-10-13(8-15(28)20(32)24-14-9-16(22(34)35-4)29(2)11-14)25-21(33)19-27-17(12-30(19)3)26-18(31)6-5-7-23/h8-12H,5-7,23H2,1-4H3,(H,24,32)(H,25,33)(H,26,31).
What are the key properties of methyl 4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate?
methyl 4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate has a molecular weight of 484.52 g/mol, XLogP of 1.07, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 15959163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).