4-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutanoic acid

C22H30N6O6 — CID 155539751

IUPAC4-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutanoic acid
SMILESCn1cc(NC(=O)c2cc(NC(=O)CCC(=O)O)cn2C)cc1C(=O)NCCN1CCOCC1
InChIInChI=1S/C22H30N6O6/c1-26-14-16(12-17(26)21(32)23-5-6-28-7-9-34-10-8-28)25-22(33)18-11-15(13-27(18)2)24-19(29)3-4-20(30)31/h11-14H,3-10H2,1-2H3,(H,23,32)(H,24,29)(H,25,33)(H,30,31)
InChIKeyYBBLGEPWBAKINY-UHFFFAOYSA-N
MW474.52 g/mol
LogP0.48
Rot. Bonds10

About 4-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutanoic acid

4-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutanoic acid (PubChem CID 155539751) has the molecular formula C22H30N6O6 and a molecular weight of 474.52 g/mol. Its IUPAC name is 4-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutanoic acid
PubChem CID155539751
Molecular FormulaC22H30N6O6
Molecular Weight474.52 g/mol
Exact Mass474.22
IUPAC Name4-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutanoic acid
SMILESCn1cc(NC(=O)c2cc(NC(=O)CCC(=O)O)cn2C)cc1C(=O)NCCN1CCOCC1
InChIInChI=1S/C22H30N6O6/c1-26-14-16(12-17(26)21(32)23-5-6-28-7-9-34-10-8-28)25-22(33)18-11-15(13-27(18)2)24-19(29)3-4-20(30)31/h11-14H,3-10H2,1-2H3,(H,23,32)(H,24,29)(H,25,33)(H,30,31)
InChIKeyYBBLGEPWBAKINY-UHFFFAOYSA-N
XLogP0.48
TPSA146.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-acetamido-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide
CID 59656712
4-formamido-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
CID 127047136
S-methyl N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamothioate
CID 123406692
4-(furan-3-carbonylamino)-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
CID 11146356
4,5-dichloro-N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-1,2-thiazole-3-carboxamide
CID 11072450
N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-2-carboxamide
CID 10984873
4-[(5-chlorothiophene-2-carbonyl)amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
CID 10941267
4-[[4-[[4-(1-aminoethylideneamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155555518
N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-1H-indole-2-carboxamide
CID 10952359
1-methyl-4-[[4-[4-[[1-methyl-5-(2-piperidin-1-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]benzoyl]benzoyl]amino]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide
CID 44627929
4-[[4-[[4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide
CID 10908617
N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazo[1,2-a]pyridine-2-carboxamide
CID 11006761

Frequently Asked Questions

What is the IUPAC name of 4-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutanoic acid (CID 155539751) is 4-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutanoic acid is Cn1cc(NC(=O)c2cc(NC(=O)CCC(=O)O)cn2C)cc1C(=O)NCCN1CCOCC1.
What is the InChIKey of 4-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutanoic acid?
The InChIKey is YBBLGEPWBAKINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O6/c1-26-14-16(12-17(26)21(32)23-5-6-28-7-9-34-10-8-28)25-22(33)18-11-15(13-27(18)2)24-19(29)3-4-20(30)31/h11-14H,3-10H2,1-2H3,(H,23,32)(H,24,29)(H,25,33)(H,30,31).
What are the key properties of 4-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutanoic acid?
4-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutanoic acid has a molecular weight of 474.52 g/mol, XLogP of 0.48, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 155539751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).