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

C28H34N10O6 — CID 15959168

IUPACmethyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylpyrrole-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)c4cc(NC(=O)CCCN)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C28H34N10O6/c1-35-12-16(30-23(39)7-6-8-29)9-19(35)25(40)31-17-10-20(36(2)13-17)26(41)34-22-15-38(4)24(33-22)27(42)32-18-11-21(28(43)44-5)37(3)14-18/h9-15H,6-8,29H2,1-5H3,(H,30,39)(H,31,40)(H,32,42)(H,34,41)
InChIKeyYLMVJEDBHJIKOP-UHFFFAOYSA-N
MW606.64 g/mol
LogP1.66
Rot. Bonds11

About methyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylpyrrole-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-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate (PubChem CID 15959168) has the molecular formula C28H34N10O6 and a molecular weight of 606.64 g/mol. Its IUPAC name is methyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylpyrrole-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-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
PubChem CID15959168
Molecular FormulaC28H34N10O6
Molecular Weight606.64 g/mol
Exact Mass606.27
IUPAC Namemethyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylpyrrole-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)c4cc(NC(=O)CCCN)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C28H34N10O6/c1-35-12-16(30-23(39)7-6-8-29)9-19(35)25(40)31-17-10-20(36(2)13-17)26(41)34-22-15-38(4)24(33-22)27(42)32-18-11-21(28(43)44-5)37(3)14-18/h9-15H,6-8,29H2,1-5H3,(H,30,39)(H,31,40)(H,32,42)(H,34,41)
InChIKeyYLMVJEDBHJIKOP-UHFFFAOYSA-N
XLogP1.66
TPSA201.33 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.64
LogP ≤ 51.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze methyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylpyrrole-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-methylpyrrole-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-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate (CID 15959168) is methyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylpyrrole-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-methylpyrrole-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-methylpyrrole-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)c4cc(NC(=O)CCCN)cn4C)cn3C)cn2C)cn1C.
What is the InChIKey of methyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate?
The InChIKey is YLMVJEDBHJIKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N10O6/c1-35-12-16(30-23(39)7-6-8-29)9-19(35)25(40)31-17-10-20(36(2)13-17)26(41)34-22-15-38(4)24(33-22)27(42)32-18-11-21(28(43)44-5)37(3)14-18/h9-15H,6-8,29H2,1-5H3,(H,30,39)(H,31,40)(H,32,42)(H,34,41).
What are the key properties of methyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylpyrrole-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-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate has a molecular weight of 606.64 g/mol, XLogP of 1.66, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 15959168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).