(2S)-2-(3-aminopropanoylamino)-N-hexyl-3-(1H-imidazol-5-yl)propanamide

C15H27N5O2 — CID 50942618

IUPAC(2S)-2-(3-aminopropanoylamino)-N-hexyl-3-(1H-imidazol-5-yl)propanamide
SMILESCCCCCCNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCN
InChIInChI=1S/C15H27N5O2/c1-2-3-4-5-8-18-15(22)13(20-14(21)6-7-16)9-12-10-17-11-19-12/h10-11,13H,2-9,16H2,1H3,(H,17,19)(H,18,22)(H,20,21)/t13-/m0/s1
InChIKeyWBPJLPLVOYHJAA-ZDUSSCGKSA-N
MW309.41 g/mol
LogP0.48
Rot. Bonds11

About (2S)-2-(3-aminopropanoylamino)-N-hexyl-3-(1H-imidazol-5-yl)propanamide

(2S)-2-(3-aminopropanoylamino)-N-hexyl-3-(1H-imidazol-5-yl)propanamide (PubChem CID 50942618) has the molecular formula C15H27N5O2 and a molecular weight of 309.41 g/mol. Its IUPAC name is (2S)-2-(3-aminopropanoylamino)-N-hexyl-3-(1H-imidazol-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-(3-aminopropanoylamino)-N-hexyl-3-(1H-imidazol-5-yl)propanamide
PubChem CID50942618
Molecular FormulaC15H27N5O2
Molecular Weight309.41 g/mol
Exact Mass309.22
IUPAC Name(2S)-2-(3-aminopropanoylamino)-N-hexyl-3-(1H-imidazol-5-yl)propanamide
SMILESCCCCCCNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCN
InChIInChI=1S/C15H27N5O2/c1-2-3-4-5-8-18-15(22)13(20-14(21)6-7-16)9-12-10-17-11-19-12/h10-11,13H,2-9,16H2,1H3,(H,17,19)(H,18,22)(H,20,21)/t13-/m0/s1
InChIKeyWBPJLPLVOYHJAA-ZDUSSCGKSA-N
XLogP0.48
TPSA112.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1H-imidazol-5-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]tetradecanamide
CID 123905839
N-[(2S)-1-(5-aminopentylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide
CID 11556284
N-[1-(3-aminopropylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide
CID 16657359
N-[3-(1H-imidazol-5-yl)-1-[[(E)-octadec-9-enyl]amino]-1-oxopropan-2-yl]octadecanamide
CID 59866761
(9Z,12Z)-N-[3-(1H-imidazol-5-yl)-1-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-1-oxopropan-2-yl]octadeca-9,12-dienamide
CID 70937582
3-[[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]propyl nitrate
CID 66571938
2-[[2-[[(2S)-2-(hexadecanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetic acid
CID 175700099
ethyl (2S)-2-(docosanoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 141343752
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
(2S)-3-(1H-imidazol-5-yl)-2-(pentacosanoylamino)propanoic acid
CID 171116857
(2S)-3-(1H-imidazol-5-yl)-2-(pentadecanoylamino)propanoic acid
CID 130237897
(2S)-2-amino-N-dodecyl-3-(1H-imidazol-5-yl)propanamide
CID 10805811

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-aminopropanoylamino)-N-hexyl-3-(1H-imidazol-5-yl)propanamide?
The IUPAC name of (2S)-2-(3-aminopropanoylamino)-N-hexyl-3-(1H-imidazol-5-yl)propanamide (CID 50942618) is (2S)-2-(3-aminopropanoylamino)-N-hexyl-3-(1H-imidazol-5-yl)propanamide.
What is the SMILES notation for (2S)-2-(3-aminopropanoylamino)-N-hexyl-3-(1H-imidazol-5-yl)propanamide?
The canonical SMILES for (2S)-2-(3-aminopropanoylamino)-N-hexyl-3-(1H-imidazol-5-yl)propanamide is CCCCCCNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCN.
What is the InChIKey of (2S)-2-(3-aminopropanoylamino)-N-hexyl-3-(1H-imidazol-5-yl)propanamide?
The InChIKey is WBPJLPLVOYHJAA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H27N5O2/c1-2-3-4-5-8-18-15(22)13(20-14(21)6-7-16)9-12-10-17-11-19-12/h10-11,13H,2-9,16H2,1H3,(H,17,19)(H,18,22)(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-2-(3-aminopropanoylamino)-N-hexyl-3-(1H-imidazol-5-yl)propanamide?
(2S)-2-(3-aminopropanoylamino)-N-hexyl-3-(1H-imidazol-5-yl)propanamide has a molecular weight of 309.41 g/mol, XLogP of 0.48, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-aminopropanoylamino)-N-hexyl-3-(1H-imidazol-5-yl)propanamide is sourced from PubChem (CID 50942618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).