N-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]icosanamide

C26H48N4O2 — CID 139763969

IUPACN-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]icosanamide
SMILESCCCCCCCCCCCCCCCCCCCC(=O)NC(=O)[C@@H](N)Cc1cnc[nH]1
InChIInChI=1S/C26H48N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(31)30-26(32)24(27)20-23-21-28-22-29-23/h21-22,24H,2-20,27H2,1H3,(H,28,29)(H,30,31,32)/t24-/m0/s1
InChIKeyBAGFYMDXBZNVCC-DEOSSOPVSA-N
MW448.70 g/mol
LogP5.96
Rot. Bonds21

About N-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]icosanamide

N-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]icosanamide (PubChem CID 139763969) has the molecular formula C26H48N4O2 and a molecular weight of 448.70 g/mol. Its IUPAC name is N-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]icosanamide.

Molecular Properties

Compound NameN-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]icosanamide
PubChem CID139763969
Molecular FormulaC26H48N4O2
Molecular Weight448.70 g/mol
Exact Mass448.38
IUPAC NameN-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]icosanamide
SMILESCCCCCCCCCCCCCCCCCCCC(=O)NC(=O)[C@@H](N)Cc1cnc[nH]1
InChIInChI=1S/C26H48N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(31)30-26(32)24(27)20-23-21-28-22-29-23/h21-22,24H,2-20,27H2,1H3,(H,28,29)(H,30,31,32)/t24-/m0/s1
InChIKeyBAGFYMDXBZNVCC-DEOSSOPVSA-N
XLogP5.96
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.70
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-dodecyl-3-(1H-imidazol-5-yl)propanamide
CID 10805811
N-[3-(1H-imidazol-5-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]tetradecanamide
CID 123905839
ethyl (2S)-2-(docosanoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 141343752
decyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 176896524
(2S)-3-(1H-imidazol-5-yl)-2-(pentadecanoylamino)propanoic acid
CID 130237897
(2S)-3-(1H-imidazol-5-yl)-2-(pentacosanoylamino)propanoic acid
CID 171116857
pentyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 61302323
propyl (2S)-2-(decanoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 139763965
N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]undecanamide
CID 46879316
sodium;hydride;(2S)-3-(1H-imidazol-5-yl)-2-(tetradecanoylamino)propanoic acid
CID 174767613
methyl (2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 21122343
(2S)-2-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 175700107

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]icosanamide?
The IUPAC name of N-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]icosanamide (CID 139763969) is N-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]icosanamide.
What is the SMILES notation for N-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]icosanamide?
The canonical SMILES for N-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]icosanamide is CCCCCCCCCCCCCCCCCCCC(=O)NC(=O)[C@@H](N)Cc1cnc[nH]1.
What is the InChIKey of N-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]icosanamide?
The InChIKey is BAGFYMDXBZNVCC-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H48N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(31)30-26(32)24(27)20-23-21-28-22-29-23/h21-22,24H,2-20,27H2,1H3,(H,28,29)(H,30,31,32)/t24-/m0/s1.
What are the key properties of N-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]icosanamide?
N-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]icosanamide has a molecular weight of 448.70 g/mol, XLogP of 5.96, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]icosanamide is sourced from PubChem (CID 139763969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).