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

C28H35N11O6 — CID 15959167

IUPACethyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate
SMILESCCOC(=O)c1nc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)CCCN)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C28H35N11O6/c1-6-45-28(44)24-34-21(15-39(24)5)35-26(42)19-10-16(12-37(19)3)30-25(41)18-11-17(13-36(18)2)31-27(43)23-33-20(14-38(23)4)32-22(40)8-7-9-29/h10-15H,6-9,29H2,1-5H3,(H,30,41)(H,31,43)(H,32,40)(H,35,42)
InChIKeyYPBYKIKWTLGXDT-UHFFFAOYSA-N
MW621.66 g/mol
LogP1.44
Rot. Bonds12

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

ethyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate (PubChem CID 15959167) has the molecular formula C28H35N11O6 and a molecular weight of 621.66 g/mol. Its IUPAC name is ethyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate
PubChem CID15959167
Molecular FormulaC28H35N11O6
Molecular Weight621.66 g/mol
Exact Mass621.28
IUPAC Nameethyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate
SMILESCCOC(=O)c1nc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)CCCN)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C28H35N11O6/c1-6-45-28(44)24-34-21(15-39(24)5)35-26(42)19-10-16(12-37(19)3)30-25(41)18-11-17(13-36(18)2)31-27(43)23-33-20(14-38(23)4)32-22(40)8-7-9-29/h10-15H,6-9,29H2,1-5H3,(H,30,41)(H,31,43)(H,32,40)(H,35,42)
InChIKeyYPBYKIKWTLGXDT-UHFFFAOYSA-N
XLogP1.44
TPSA214.22 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.66
LogP ≤ 51.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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

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Related Compounds

ethyl 1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[(1-methylpyrrole-2-carbonyl)amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxylate
CID 163403880
ethyl 4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carboxylate
CID 59799146
methyl 4-[[4-[[4-[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 101211540
ethyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate
CID 46853533
3-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoic acid
CID 149390856
ethyl 1-methyl-4-[[2-[1-[[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]methyl]cyclopropyl]acetyl]amino]imidazole-2-carboxylate
CID 170623005
ethyl 1-methyl-4-[[4-[[1-methyl-4-[[1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carboxylate
CID 167441264
N-[3-[[2-[[5-[[3-(3-aminopropylamino)-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[(1-methylimidazole-2-carbonyl)amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide
CID 101132888
ethyl 4-(3-aminopropanoylamino)-1-methylpyrrole-2-carboxylate
CID 119342719
3-[3-[[4-[[4-[[4-[3-[[4-[[4-[[4-[4-[[4-[[4-[[4-[4-(dimethylazaniumyl)butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]propyl-dimethylazanium
CID 23553567
N-[3-[[5-[[2-[[3-(ethylamino)-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide
CID 170622994
ethyl 3-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylsulfanyl]propanoate
CID 177459089

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate?
The IUPAC name of ethyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate (CID 15959167) is ethyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate?
The canonical SMILES for ethyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate is CCOC(=O)c1nc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)CCCN)cn4C)cn3C)cn2C)cn1C.
What is the InChIKey of ethyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate?
The InChIKey is YPBYKIKWTLGXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N11O6/c1-6-45-28(44)24-34-21(15-39(24)5)35-26(42)19-10-16(12-37(19)3)30-25(41)18-11-17(13-36(18)2)31-27(43)23-33-20(14-38(23)4)32-22(40)8-7-9-29/h10-15H,6-9,29H2,1-5H3,(H,30,41)(H,31,43)(H,32,40)(H,35,42).
What are the key properties of ethyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate?
ethyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate has a molecular weight of 621.66 g/mol, XLogP of 1.44, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate is sourced from PubChem (CID 15959167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).