5-(4-methylpiperazin-1-yl)-5-oxo-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid

C19H24N6O4 — CID 135367028

IUPAC5-(4-methylpiperazin-1-yl)-5-oxo-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid
SMILESCN1CCN(C(=O)C(CCC(=O)O)NC(=O)c2ccc(-n3ccnn3)cc2)CC1
InChIInChI=1S/C19H24N6O4/c1-23-10-12-24(13-11-23)19(29)16(6-7-17(26)27)21-18(28)14-2-4-15(5-3-14)25-9-8-20-22-25/h2-5,8-9,16H,6-7,10-13H2,1H3,(H,21,28)(H,26,27)
InChIKeyICGJZVLTJRILGT-UHFFFAOYSA-N
MW400.44 g/mol
LogP0.00
Rot. Bonds7

About 5-(4-methylpiperazin-1-yl)-5-oxo-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid

5-(4-methylpiperazin-1-yl)-5-oxo-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid (PubChem CID 135367028) has the molecular formula C19H24N6O4 and a molecular weight of 400.44 g/mol. Its IUPAC name is 5-(4-methylpiperazin-1-yl)-5-oxo-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-(4-methylpiperazin-1-yl)-5-oxo-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid
PubChem CID135367028
Molecular FormulaC19H24N6O4
Molecular Weight400.44 g/mol
Exact Mass400.19
IUPAC Name5-(4-methylpiperazin-1-yl)-5-oxo-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid
SMILESCN1CCN(C(=O)C(CCC(=O)O)NC(=O)c2ccc(-n3ccnn3)cc2)CC1
InChIInChI=1S/C19H24N6O4/c1-23-10-12-24(13-11-23)19(29)16(6-7-17(26)27)21-18(28)14-2-4-15(5-3-14)25-9-8-20-22-25/h2-5,8-9,16H,6-7,10-13H2,1H3,(H,21,28)(H,26,27)
InChIKeyICGJZVLTJRILGT-UHFFFAOYSA-N
XLogP0.00
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(triazol-1-yl)benzoyl]amino]hexanedioic acid
CID 135367151
CID 158410169
CID 158410169
N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,5-dioxopentan-2-yl]-4-(triazol-1-yl)benzamide
CID 122488598
N-[(2S)-5-[[(1R)-2,2-dideuterio-3-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide
CID 122460661
(2H)chlorane;methanol;(2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid;methyl (4S)-4-amino-5-oxo-5-piperidin-1-ylpentanoate;methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoate;methyl (4S)-5-oxo-5-piperidin-1-yl-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoate;1-methylpiperazine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid;(4S)-5-oxo-5-piperidin-1-yl-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid
CID 159259547
N-[(2S)-5-[[2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide
CID 122488184
N-[(2S)-5-[[(2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-oxo-1-[4-(trideuteriomethyl)piperazin-1-yl]pentan-2-yl]-4-(triazol-1-yl)benzamide
CID 122488187
N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylpentan-2-yl]-4-(triazol-1-yl)benzamide
CID 122488109
4-fluoro-N-[5-hydroxy-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide
CID 123672364
N-[(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide
CID 159113930
N-[1-[3-(dimethylamino)pyrrolidin-1-yl]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide
CID 135367337
4-fluoro-1-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-2-[[4-(triazol-1-yl)benzoyl]amino]pentanoyl]piperidine-4-carboxamide
CID 145139107

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylpiperazin-1-yl)-5-oxo-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid?
The IUPAC name of 5-(4-methylpiperazin-1-yl)-5-oxo-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid (CID 135367028) is 5-(4-methylpiperazin-1-yl)-5-oxo-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid.
What is the SMILES notation for 5-(4-methylpiperazin-1-yl)-5-oxo-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid?
The canonical SMILES for 5-(4-methylpiperazin-1-yl)-5-oxo-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid is CN1CCN(C(=O)C(CCC(=O)O)NC(=O)c2ccc(-n3ccnn3)cc2)CC1.
What is the InChIKey of 5-(4-methylpiperazin-1-yl)-5-oxo-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid?
The InChIKey is ICGJZVLTJRILGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O4/c1-23-10-12-24(13-11-23)19(29)16(6-7-17(26)27)21-18(28)14-2-4-15(5-3-14)25-9-8-20-22-25/h2-5,8-9,16H,6-7,10-13H2,1H3,(H,21,28)(H,26,27).
What are the key properties of 5-(4-methylpiperazin-1-yl)-5-oxo-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid?
5-(4-methylpiperazin-1-yl)-5-oxo-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid has a molecular weight of 400.44 g/mol, XLogP of 0.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpiperazin-1-yl)-5-oxo-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid is sourced from PubChem (CID 135367028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).