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

C33H42ClN9O6 — CID 10628448

IUPAC3-[[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
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)Cc4cccc(CC(=O)NO)c4)cn3C)cn2C)cc1C(=O)NCCC[NH+](C)C.[Cl-]
InChIInChI=1S/C33H41N9O6.ClH/c1-39(2)11-7-10-34-31(45)26-16-24(19-40(26)3)36-33(47)28-17-25(20-42(28)5)37-32(46)27-15-23(18-41(27)4)35-29(43)13-21-8-6-9-22(12-21)14-30(44)38-48;/h6,8-9,12,15-20,48H,7,10-11,13-14H2,1-5H3,(H,34,45)(H,35,43)(H,36,47)(H,37,46)(H,38,44);1H
InChIKeyADRLAUNYSQUAOI-UHFFFAOYSA-N
MW696.21 g/mol
LogP-2.30
Rot. Bonds14

About 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

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 (PubChem CID 10628448) has the molecular formula C33H42ClN9O6 and a molecular weight of 696.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID10628448
Molecular FormulaC33H42ClN9O6
Molecular Weight696.21 g/mol
Exact Mass695.29
IUPAC Name3-[[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
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)Cc4cccc(CC(=O)NO)c4)cn3C)cn2C)cc1C(=O)NCCC[NH+](C)C.[Cl-]
InChIInChI=1S/C33H41N9O6.ClH/c1-39(2)11-7-10-34-31(45)26-16-24(19-40(26)3)36-33(47)28-17-25(20-42(28)5)37-32(46)27-15-23(18-41(27)4)35-29(43)13-21-8-6-9-22(12-21)14-30(44)38-48;/h6,8-9,12,15-20,48H,7,10-11,13-14H2,1-5H3,(H,34,45)(H,35,43)(H,36,47)(H,37,46)(H,38,44);1H
InChIKeyADRLAUNYSQUAOI-UHFFFAOYSA-N
XLogP-2.30
TPSA184.96 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.21
LogP ≤ 5-2.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-N'-hydroxyoctanediamide;vanadium(2+);hydrochloride
CID 10462632
dimethyl-[3-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]propyl]azanium
CID 23553619
dimethyl-[3-[[1-methylidene-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-1-ium-2-carbonyl]amino]propyl]azanium
CID 23553588
4-(3-aminopropanoylamino)-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 14106661
[5-[[5-[[3-(2-ethoxy-2-oxoethyl)phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]azanium chloride
CID 135340991
N-[5-(2-aminoethylcarbamoyl)-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carboxamide
CID 101100175
4-(3-acetamidopropanoylamino)-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 20692572
N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[(3-iodobenzoyl)amino]-1-methylpyrrole-2-carboxamide
CID 100931012
N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1,4-dimethylpyrrole-2-carboxamide
CID 59057978
N-[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carboxamide
CID 102468386
tert-butyl N-[3-[[1-methyl-5-[[1-methyl-5-[3-[[1-methyl-4-[[1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]carbamate;tert-butyl N-[1-methyl-5-[[1-methyl-5-[3-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamate
CID 159075818

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)Cc4cccc(CC(=O)NO)c4)cn3C)cn2C)cc1C(=O)NCCC[NH+](C)C.[Cl-].
What is the InChIKey of 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?
The InChIKey is ADRLAUNYSQUAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N9O6.ClH/c1-39(2)11-7-10-34-31(45)26-16-24(19-40(26)3)36-33(47)28-17-25(20-42(28)5)37-32(46)27-15-23(18-41(27)4)35-29(43)13-21-8-6-9-22(12-21)14-30(44)38-48;/h6,8-9,12,15-20,48H,7,10-11,13-14H2,1-5H3,(H,34,45)(H,35,43)(H,36,47)(H,37,46)(H,38,44);1H.
What are the key properties of 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?
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 has a molecular weight of 696.21 g/mol, XLogP of -2.30, 14 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10628448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).