butyl-[2-[[4-carbamoyl-2-(2-carboxypropyl)-6-imidazol-1-yloctanoyl]amino]ethyl]-dimethylazanium

C24H44N5O4+ — CID 157324890

IUPACbutyl-[2-[[4-carbamoyl-2-(2-carboxypropyl)-6-imidazol-1-yloctanoyl]amino]ethyl]-dimethylazanium
SMILESCCCC[N+](C)(C)CCNC(=O)C(CC(C)C(=O)O)CC(CC(CC)n1ccnc1)C(N)=O
InChIInChI=1S/C24H43N5O4/c1-6-8-12-29(4,5)13-10-27-23(31)20(14-18(3)24(32)33)15-19(22(25)30)16-21(7-2)28-11-9-26-17-28/h9,11,17-21H,6-8,10,12-16H2,1-5H3,(H3-,25,27,30,31,32,33)/p+1
InChIKeyKTILDLJWJKUHQD-UHFFFAOYSA-O
MW466.65 g/mol
LogP2.44
Rot. Bonds17

About butyl-[2-[[4-carbamoyl-2-(2-carboxypropyl)-6-imidazol-1-yloctanoyl]amino]ethyl]-dimethylazanium

butyl-[2-[[4-carbamoyl-2-(2-carboxypropyl)-6-imidazol-1-yloctanoyl]amino]ethyl]-dimethylazanium (PubChem CID 157324890) has the molecular formula C24H44N5O4+ and a molecular weight of 466.65 g/mol. Its IUPAC name is butyl-[2-[[4-carbamoyl-2-(2-carboxypropyl)-6-imidazol-1-yloctanoyl]amino]ethyl]-dimethylazanium.

Molecular Properties

Compound Namebutyl-[2-[[4-carbamoyl-2-(2-carboxypropyl)-6-imidazol-1-yloctanoyl]amino]ethyl]-dimethylazanium
PubChem CID157324890
Molecular FormulaC24H44N5O4+
Molecular Weight466.65 g/mol
Exact Mass466.34
IUPAC Namebutyl-[2-[[4-carbamoyl-2-(2-carboxypropyl)-6-imidazol-1-yloctanoyl]amino]ethyl]-dimethylazanium
SMILESCCCC[N+](C)(C)CCNC(=O)C(CC(C)C(=O)O)CC(CC(CC)n1ccnc1)C(N)=O
InChIInChI=1S/C24H43N5O4/c1-6-8-12-29(4,5)13-10-27-23(31)20(14-18(3)24(32)33)15-19(22(25)30)16-21(7-2)28-11-9-26-17-28/h9,11,17-21H,6-8,10,12-16H2,1-5H3,(H3-,25,27,30,31,32,33)/p+1
InChIKeyKTILDLJWJKUHQD-UHFFFAOYSA-O
XLogP2.44
TPSA127.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.65
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-(12-(1H-imidazol-1-yl)dodecanoyl)-L-leucine
CID 46937122
(2S,4R)-2-amino-4-[3-[3-fluoropropyl-[2-(2-nitroimidazol-1-yl)acetyl]amino]propyl]pentanedioic acid
CID 162352867
2-Amino-7-fluoro-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoic acid
CID 162352868
3-Amino-7-fluoro-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoic acid
CID 175396666
2-Amino-4-[3-[3-fluoropropyl-[2-(2-nitroimidazol-1-yl)acetyl]amino]propyl]pentanedioic acid
CID 175396687
(2S)-2-[12-(1H-imidazol-3-ium-3-yl)dodecanoylamino]-4-methylpentanoic acid
CID 24916746
2-[3-[3-(1H-imidazol-3-ium-3-yl)propylamino]-3-oxopropyl]-7-(3-imidazol-1-ylpropylamino)-4-(3-imidazol-1-ylpropylcarbamoyl)-7-oxoheptanoic acid
CID 139212100
2-Ethyl-5-(3-imidazol-1-ylpropylamino)-4-methyl-5-oxopentanoic acid
CID 139244409
2-ethyl-5-[3-(1H-imidazol-3-ium-3-yl)propylamino]-4-methyl-5-oxopentanoic acid
CID 139244410
2-Ethyl-5-(3-imidazol-1-ylpropylamino)-4-methyl-5-oxopentanoate
CID 139244411
(2S)-2-[[(1S)-1-carboxy-5-[11-[carboxymethyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 46241202
(2S)-2-[[(2S)-3-carboxy-2-(8-imidazol-1-yloctanoylamino)propanoyl]amino]-3-methylbutanoic acid
CID 53793076

Frequently Asked Questions

What is the IUPAC name of butyl-[2-[[4-carbamoyl-2-(2-carboxypropyl)-6-imidazol-1-yloctanoyl]amino]ethyl]-dimethylazanium?
The IUPAC name of butyl-[2-[[4-carbamoyl-2-(2-carboxypropyl)-6-imidazol-1-yloctanoyl]amino]ethyl]-dimethylazanium (CID 157324890) is butyl-[2-[[4-carbamoyl-2-(2-carboxypropyl)-6-imidazol-1-yloctanoyl]amino]ethyl]-dimethylazanium.
What is the SMILES notation for butyl-[2-[[4-carbamoyl-2-(2-carboxypropyl)-6-imidazol-1-yloctanoyl]amino]ethyl]-dimethylazanium?
The canonical SMILES for butyl-[2-[[4-carbamoyl-2-(2-carboxypropyl)-6-imidazol-1-yloctanoyl]amino]ethyl]-dimethylazanium is CCCC[N+](C)(C)CCNC(=O)C(CC(C)C(=O)O)CC(CC(CC)n1ccnc1)C(N)=O.
What is the InChIKey of butyl-[2-[[4-carbamoyl-2-(2-carboxypropyl)-6-imidazol-1-yloctanoyl]amino]ethyl]-dimethylazanium?
The InChIKey is KTILDLJWJKUHQD-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H43N5O4/c1-6-8-12-29(4,5)13-10-27-23(31)20(14-18(3)24(32)33)15-19(22(25)30)16-21(7-2)28-11-9-26-17-28/h9,11,17-21H,6-8,10,12-16H2,1-5H3,(H3-,25,27,30,31,32,33)/p+1.
What are the key properties of butyl-[2-[[4-carbamoyl-2-(2-carboxypropyl)-6-imidazol-1-yloctanoyl]amino]ethyl]-dimethylazanium?
butyl-[2-[[4-carbamoyl-2-(2-carboxypropyl)-6-imidazol-1-yloctanoyl]amino]ethyl]-dimethylazanium has a molecular weight of 466.65 g/mol, XLogP of 2.44, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[2-[[4-carbamoyl-2-(2-carboxypropyl)-6-imidazol-1-yloctanoyl]amino]ethyl]-dimethylazanium is sourced from PubChem (CID 157324890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).