(2R)-N-(2-imidazol-1-ylethyl)-2-(octanoylamino)butanediamide

C17H29N5O3 — CID 162387908

IUPAC(2R)-N-(2-imidazol-1-ylethyl)-2-(octanoylamino)butanediamide
SMILESCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)NCCn1ccnc1
InChIInChI=1S/C17H29N5O3/c1-2-3-4-5-6-7-16(24)21-14(12-15(18)23)17(25)20-9-11-22-10-8-19-13-22/h8,10,13-14H,2-7,9,11-12H2,1H3,(H2,18,23)(H,20,25)(H,21,24)/t14-/m1/s1
InChIKeyCZEXMEBEZLTSTM-CQSZACIVSA-N
MW351.45 g/mol
LogP0.72
Rot. Bonds13

About (2R)-N-(2-imidazol-1-ylethyl)-2-(octanoylamino)butanediamide

(2R)-N-(2-imidazol-1-ylethyl)-2-(octanoylamino)butanediamide (PubChem CID 162387908) has the molecular formula C17H29N5O3 and a molecular weight of 351.45 g/mol. Its IUPAC name is (2R)-N-(2-imidazol-1-ylethyl)-2-(octanoylamino)butanediamide.

Molecular Properties

Compound Name(2R)-N-(2-imidazol-1-ylethyl)-2-(octanoylamino)butanediamide
PubChem CID162387908
Molecular FormulaC17H29N5O3
Molecular Weight351.45 g/mol
Exact Mass351.23
IUPAC Name(2R)-N-(2-imidazol-1-ylethyl)-2-(octanoylamino)butanediamide
SMILESCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)NCCn1ccnc1
InChIInChI=1S/C17H29N5O3/c1-2-3-4-5-6-7-16(24)21-14(12-15(18)23)17(25)20-9-11-22-10-8-19-13-22/h8,10,13-14H,2-7,9,11-12H2,1H3,(H2,18,23)(H,20,25)(H,21,24)/t14-/m1/s1
InChIKeyCZEXMEBEZLTSTM-CQSZACIVSA-N
XLogP0.72
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-N-(2-imidazol-1-ylethyl)-2-(octanoylamino)butanediamide with MolForge

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Related Compounds

4-[[4-amino-2-(dodecanoylamino)-4-oxobutanoyl]amino]butanoic acid
CID 174194142
N-(3-imidazol-1-ylpropyl)tridecanamide
CID 142486027
(2R)-2-(octanoylamino)-N-(2-pyridin-3-ylethyl)butanediamide
CID 162387502
(2S)-2-(octanoylamino)-N-(2-phenylethyl)butanediamide
CID 162387333
6-(2-imidazol-1-ylethylamino)-6-oxohexanoic acid
CID 61325108
(2S)-2-(decanoylamino)butanediamide
CID 54547398
(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoic acid
CID 102500690
(2R)-4-amino-2-(decanoylamino)-4-oxobutanoic acid
CID 107821192
(2R)-N-[2-(4-methoxyphenyl)ethyl]-2-(octanoylamino)butanediamide
CID 162387401
carbonic acid;1-dodecylimidazole
CID 175596781
2-imidazol-1-ylethylurea
CID 61061185
N-butyl-N'-(3-imidazol-1-ylpropyl)oxamide
CID 565508

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-imidazol-1-ylethyl)-2-(octanoylamino)butanediamide?
The IUPAC name of (2R)-N-(2-imidazol-1-ylethyl)-2-(octanoylamino)butanediamide (CID 162387908) is (2R)-N-(2-imidazol-1-ylethyl)-2-(octanoylamino)butanediamide.
What is the SMILES notation for (2R)-N-(2-imidazol-1-ylethyl)-2-(octanoylamino)butanediamide?
The canonical SMILES for (2R)-N-(2-imidazol-1-ylethyl)-2-(octanoylamino)butanediamide is CCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)NCCn1ccnc1.
What is the InChIKey of (2R)-N-(2-imidazol-1-ylethyl)-2-(octanoylamino)butanediamide?
The InChIKey is CZEXMEBEZLTSTM-CQSZACIVSA-N. The full InChI is InChI=1S/C17H29N5O3/c1-2-3-4-5-6-7-16(24)21-14(12-15(18)23)17(25)20-9-11-22-10-8-19-13-22/h8,10,13-14H,2-7,9,11-12H2,1H3,(H2,18,23)(H,20,25)(H,21,24)/t14-/m1/s1.
What are the key properties of (2R)-N-(2-imidazol-1-ylethyl)-2-(octanoylamino)butanediamide?
(2R)-N-(2-imidazol-1-ylethyl)-2-(octanoylamino)butanediamide has a molecular weight of 351.45 g/mol, XLogP of 0.72, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-imidazol-1-ylethyl)-2-(octanoylamino)butanediamide is sourced from PubChem (CID 162387908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).