2-benzyl-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-6-phenylhexanamide

C25H29N3O2 — CID 54331333

IUPAC2-benzyl-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-6-phenylhexanamide
SMILESO=C[C@H](Cc1cnc[nH]1)NC(=O)C(CCCCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H29N3O2/c29-18-24(16-23-17-26-19-27-23)28-25(30)22(15-21-12-5-2-6-13-21)14-8-7-11-20-9-3-1-4-10-20/h1-6,9-10,12-13,17-19,22,24H,7-8,11,14-16H2,(H,26,27)(H,28,30)/t22?,24-/m0/s1
InChIKeyMXRFASRYKHGQRL-GITCGBDTSA-N
MW403.53 g/mol
LogP3.91
Rot. Bonds12

About 2-benzyl-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-6-phenylhexanamide

2-benzyl-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-6-phenylhexanamide (PubChem CID 54331333) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 2-benzyl-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-6-phenylhexanamide.

Molecular Properties

Compound Name2-benzyl-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-6-phenylhexanamide
PubChem CID54331333
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name2-benzyl-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-6-phenylhexanamide
SMILESO=C[C@H](Cc1cnc[nH]1)NC(=O)C(CCCCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H29N3O2/c29-18-24(16-23-17-26-19-27-23)28-25(30)22(15-21-12-5-2-6-13-21)14-8-7-11-20-9-3-1-4-10-20/h1-6,9-10,12-13,17-19,22,24H,7-8,11,14-16H2,(H,26,27)(H,28,30)/t22?,24-/m0/s1
InChIKeyMXRFASRYKHGQRL-GITCGBDTSA-N
XLogP3.91
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]carbamate
CID 18385467
N-[(4S,7S)-7-amino-8-(1H-imidazol-5-yl)-2-methyl-5,6-dioxooctan-4-yl]-2-benzyl-7-phenylheptanamide
CID 56622283
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]hexanamide
CID 173062590
benzyl N-[(2S)-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 54208695
N-[(2S)-1-hydrazinyl-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-6-phenylhexanamide
CID 14600113
(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 91570362
2-amino-3-(1H-imidazol-5-yl)-N-(3-phenylpropyl)propanamide
CID 156533932
(4S)-4-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 86583016
N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-5-phenoxypentanamide
CID 14600053
2-(1H-imidazol-5-ylmethyl)-N,N'-bis(2-phenylethyl)butanediamide
CID 70183155
N-[2-(1H-imidazol-5-yl)ethyl]-4-phenylbutan-1-amine
CID 10377137
(2S)-2-[[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoate
CID 7021872

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-6-phenylhexanamide?
The IUPAC name of 2-benzyl-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-6-phenylhexanamide (CID 54331333) is 2-benzyl-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-6-phenylhexanamide.
What is the SMILES notation for 2-benzyl-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-6-phenylhexanamide?
The canonical SMILES for 2-benzyl-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-6-phenylhexanamide is O=C[C@H](Cc1cnc[nH]1)NC(=O)C(CCCCc1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-benzyl-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-6-phenylhexanamide?
The InChIKey is MXRFASRYKHGQRL-GITCGBDTSA-N. The full InChI is InChI=1S/C25H29N3O2/c29-18-24(16-23-17-26-19-27-23)28-25(30)22(15-21-12-5-2-6-13-21)14-8-7-11-20-9-3-1-4-10-20/h1-6,9-10,12-13,17-19,22,24H,7-8,11,14-16H2,(H,26,27)(H,28,30)/t22?,24-/m0/s1.
What are the key properties of 2-benzyl-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-6-phenylhexanamide?
2-benzyl-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-6-phenylhexanamide has a molecular weight of 403.53 g/mol, XLogP of 3.91, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-6-phenylhexanamide is sourced from PubChem (CID 54331333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).