N-[(2R)-4-amino-1-[2-(1H-imidazol-5-yl)ethylamino]-4-imino-1-oxobutan-2-yl]octanamide

C17H30N6O2 — CID 162387494

IUPACN-[(2R)-4-amino-1-[2-(1H-imidazol-5-yl)ethylamino]-4-imino-1-oxobutan-2-yl]octanamide
SMILES[H]/N=C(\N)C[C@@H](NC(=O)CCCCCCC)C(=O)NCCc1cnc[nH]1
InChIInChI=1S/C17H30N6O2/c1-2-3-4-5-6-7-16(24)23-14(10-15(18)19)17(25)21-9-8-13-11-20-12-22-13/h11-12,14H,2-10H2,1H3,(H3,18,19)(H,20,22)(H,21,25)(H,23,24)/t14-/m1/s1
InChIKeyPWRVPBIVNOPTKA-CQSZACIVSA-N
MW350.47 g/mol
LogP1.24
Rot. Bonds13

About N-[(2R)-4-amino-1-[2-(1H-imidazol-5-yl)ethylamino]-4-imino-1-oxobutan-2-yl]octanamide

N-[(2R)-4-amino-1-[2-(1H-imidazol-5-yl)ethylamino]-4-imino-1-oxobutan-2-yl]octanamide (PubChem CID 162387494) has the molecular formula C17H30N6O2 and a molecular weight of 350.47 g/mol. Its IUPAC name is N-[(2R)-4-amino-1-[2-(1H-imidazol-5-yl)ethylamino]-4-imino-1-oxobutan-2-yl]octanamide.

Molecular Properties

Compound NameN-[(2R)-4-amino-1-[2-(1H-imidazol-5-yl)ethylamino]-4-imino-1-oxobutan-2-yl]octanamide
PubChem CID162387494
Molecular FormulaC17H30N6O2
Molecular Weight350.47 g/mol
Exact Mass350.24
IUPAC NameN-[(2R)-4-amino-1-[2-(1H-imidazol-5-yl)ethylamino]-4-imino-1-oxobutan-2-yl]octanamide
SMILES[H]/N=C(\N)C[C@@H](NC(=O)CCCCCCC)C(=O)NCCc1cnc[nH]1
InChIInChI=1S/C17H30N6O2/c1-2-3-4-5-6-7-16(24)23-14(10-15(18)19)17(25)21-9-8-13-11-20-12-22-13/h11-12,14H,2-10H2,1H3,(H3,18,19)(H,20,22)(H,21,25)(H,23,24)/t14-/m1/s1
InChIKeyPWRVPBIVNOPTKA-CQSZACIVSA-N
XLogP1.24
TPSA136.75 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 51.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-(1H-imidazol-5-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]tetradecanamide
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N-[2-(1H-imidazol-5-yl)ethyl]hexadecanamide
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N-[3-(1H-imidazol-5-yl)-1-[[(E)-octadec-9-enyl]amino]-1-oxopropan-2-yl]octadecanamide
CID 59866761
N-[(2R)-4-amino-4-imino-1-[2-(3-methoxyphenyl)ethylamino]-1-oxobutan-2-yl]octanamide
CID 162387491
(2S)-2-(3-aminopropanoylamino)-N-hexyl-3-(1H-imidazol-5-yl)propanamide
CID 50942618
(Z)-N-[2-(1H-imidazol-5-yl)ethyl]icos-11-enamide
CID 171117231
(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
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
ethyl (2S)-2-(docosanoylamino)-3-(1H-imidazol-5-yl)propanoate
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N-[1-(3-aminopropylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide
CID 16657359
N-[(2S)-1-(5-aminopentylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide
CID 11556284

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-amino-1-[2-(1H-imidazol-5-yl)ethylamino]-4-imino-1-oxobutan-2-yl]octanamide?
The IUPAC name of N-[(2R)-4-amino-1-[2-(1H-imidazol-5-yl)ethylamino]-4-imino-1-oxobutan-2-yl]octanamide (CID 162387494) is N-[(2R)-4-amino-1-[2-(1H-imidazol-5-yl)ethylamino]-4-imino-1-oxobutan-2-yl]octanamide.
What is the SMILES notation for N-[(2R)-4-amino-1-[2-(1H-imidazol-5-yl)ethylamino]-4-imino-1-oxobutan-2-yl]octanamide?
The canonical SMILES for N-[(2R)-4-amino-1-[2-(1H-imidazol-5-yl)ethylamino]-4-imino-1-oxobutan-2-yl]octanamide is [H]/N=C(\N)C[C@@H](NC(=O)CCCCCCC)C(=O)NCCc1cnc[nH]1.
What is the InChIKey of N-[(2R)-4-amino-1-[2-(1H-imidazol-5-yl)ethylamino]-4-imino-1-oxobutan-2-yl]octanamide?
The InChIKey is PWRVPBIVNOPTKA-CQSZACIVSA-N. The full InChI is InChI=1S/C17H30N6O2/c1-2-3-4-5-6-7-16(24)23-14(10-15(18)19)17(25)21-9-8-13-11-20-12-22-13/h11-12,14H,2-10H2,1H3,(H3,18,19)(H,20,22)(H,21,25)(H,23,24)/t14-/m1/s1.
What are the key properties of N-[(2R)-4-amino-1-[2-(1H-imidazol-5-yl)ethylamino]-4-imino-1-oxobutan-2-yl]octanamide?
N-[(2R)-4-amino-1-[2-(1H-imidazol-5-yl)ethylamino]-4-imino-1-oxobutan-2-yl]octanamide has a molecular weight of 350.47 g/mol, XLogP of 1.24, 13 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-amino-1-[2-(1H-imidazol-5-yl)ethylamino]-4-imino-1-oxobutan-2-yl]octanamide is sourced from PubChem (CID 162387494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).