[5-[[5-[[3-(2-ethoxy-2-oxoethyl)phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]azanium chloride

C22H26ClN5O4 — CID 135340991

IUPAC[5-[[5-[[3-(2-ethoxy-2-oxoethyl)phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]azanium chloride
SMILESCCOC(=O)Cc1cccc(NC(=O)c2cc(NC(=O)c3cc([NH3+])cn3C)cn2C)c1.[Cl-]
InChIInChI=1S/C22H25N5O4.ClH/c1-4-31-20(28)9-14-6-5-7-16(8-14)24-22(30)19-11-17(13-27(19)3)25-21(29)18-10-15(23)12-26(18)2;/h5-8,10-13H,4,9,23H2,1-3H3,(H,24,30)(H,25,29);1H
InChIKeyUBEPFNZETNDWPQ-UHFFFAOYSA-N
MW459.93 g/mol
LogP-1.15
Rot. Bonds7

About [5-[[5-[[3-(2-ethoxy-2-oxoethyl)phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]azanium chloride

[5-[[5-[[3-(2-ethoxy-2-oxoethyl)phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]azanium chloride (PubChem CID 135340991) has the molecular formula C22H26ClN5O4 and a molecular weight of 459.93 g/mol. Its IUPAC name is [5-[[5-[[3-(2-ethoxy-2-oxoethyl)phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]azanium chloride.

Molecular Properties

Compound Name[5-[[5-[[3-(2-ethoxy-2-oxoethyl)phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]azanium chloride
PubChem CID135340991
Molecular FormulaC22H26ClN5O4
Molecular Weight459.93 g/mol
Exact Mass459.17
IUPAC Name[5-[[5-[[3-(2-ethoxy-2-oxoethyl)phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]azanium chloride
SMILESCCOC(=O)Cc1cccc(NC(=O)c2cc(NC(=O)c3cc([NH3+])cn3C)cn2C)c1.[Cl-]
InChIInChI=1S/C22H25N5O4.ClH/c1-4-31-20(28)9-14-6-5-7-16(8-14)24-22(30)19-11-17(13-27(19)3)25-21(29)18-10-15(23)12-26(18)2;/h5-8,10-13H,4,9,23H2,1-3H3,(H,24,30)(H,25,29);1H
InChIKeyUBEPFNZETNDWPQ-UHFFFAOYSA-N
XLogP-1.15
TPSA122.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[3-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]phenyl]acetate
CID 154032289
[5-[[3-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]azanium chloride
CID 135341012
methyl 2-[[2-[[2-[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]phenyl]acetyl]amino]acetyl]amino]acetate
CID 159720051
2-[[3-(2-ethoxy-2-oxoethyl)phenyl]carbamoylamino]acetic acid
CID 142638455
dimethyl (2S)-2-[[2-[3-[[1-methyl-4-[(3-nitrobenzoyl)amino]pyrrole-2-carbonyl]amino]phenyl]acetyl]amino]pentanedioate
CID 154032284
3-[[4-[[4-[[4-[[2-[3-[2-(hydroxyamino)-2-oxoethyl]phenyl]acetyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-dimethylazanium chloride
CID 10628448
2-[[2-[3-[[4-[[3-[[3-[[5-[[3-[2-[(1-carboxy-3-methylbutyl)amino]-2-oxoethyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]phenyl]acetyl]amino]-4-methylpentanoic acid
CID 135340934
4-cyano-N-[3-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide
CID 111928560
benzyl 1-methyl-4-[[1-methyl-5-[(1-methyl-5-phenylmethoxycarbonylpyrrol-3-yl)carbamoyl]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
CID 58945282
ethyl 2-[3-[[4-[(2S)-2-hydroxypropyl]piperazine-1-carbonyl]amino]phenyl]acetate
CID 122132892
ethyl 2-(3-sulfanylphenyl)acetate
CID 66764945
4-[[4-(carboxyamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid
CID 71195870

Frequently Asked Questions

What is the IUPAC name of [5-[[5-[[3-(2-ethoxy-2-oxoethyl)phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]azanium chloride?
The IUPAC name of [5-[[5-[[3-(2-ethoxy-2-oxoethyl)phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]azanium chloride (CID 135340991) is [5-[[5-[[3-(2-ethoxy-2-oxoethyl)phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]azanium chloride.
What is the SMILES notation for [5-[[5-[[3-(2-ethoxy-2-oxoethyl)phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]azanium chloride?
The canonical SMILES for [5-[[5-[[3-(2-ethoxy-2-oxoethyl)phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]azanium chloride is CCOC(=O)Cc1cccc(NC(=O)c2cc(NC(=O)c3cc([NH3+])cn3C)cn2C)c1.[Cl-].
What is the InChIKey of [5-[[5-[[3-(2-ethoxy-2-oxoethyl)phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]azanium chloride?
The InChIKey is UBEPFNZETNDWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4.ClH/c1-4-31-20(28)9-14-6-5-7-16(8-14)24-22(30)19-11-17(13-27(19)3)25-21(29)18-10-15(23)12-26(18)2;/h5-8,10-13H,4,9,23H2,1-3H3,(H,24,30)(H,25,29);1H.
What are the key properties of [5-[[5-[[3-(2-ethoxy-2-oxoethyl)phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]azanium chloride?
[5-[[5-[[3-(2-ethoxy-2-oxoethyl)phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]azanium chloride has a molecular weight of 459.93 g/mol, XLogP of -1.15, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[5-[[3-(2-ethoxy-2-oxoethyl)phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]azanium chloride is sourced from PubChem (CID 135340991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).