N-[(2S)-4-methyl-1-(naphthalen-1-ylmethylamino)pentan-2-yl]-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetamide

C29H33N5O3 — CID 142634406

IUPACN-[(2S)-4-methyl-1-(naphthalen-1-ylmethylamino)pentan-2-yl]-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetamide
SMILESCC(C)C[C@@H](CNCc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H33N5O3/c1-21(2)14-25(17-30-16-24-8-5-7-23-6-3-4-9-28(23)24)32-29(35)15-27-18-31-20-33(27)19-22-10-12-26(13-11-22)34(36)37/h3-13,18,20-21,25,30H,14-17,19H2,1-2H3,(H,32,35)/t25-/m0/s1
InChIKeyHJCKMPKBXGSIQQ-VWLOTQADSA-N
MW499.62 g/mol
LogP4.86
Rot. Bonds12

About N-[(2S)-4-methyl-1-(naphthalen-1-ylmethylamino)pentan-2-yl]-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetamide

N-[(2S)-4-methyl-1-(naphthalen-1-ylmethylamino)pentan-2-yl]-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetamide (PubChem CID 142634406) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is N-[(2S)-4-methyl-1-(naphthalen-1-ylmethylamino)pentan-2-yl]-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-4-methyl-1-(naphthalen-1-ylmethylamino)pentan-2-yl]-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetamide
PubChem CID142634406
Molecular FormulaC29H33N5O3
Molecular Weight499.62 g/mol
Exact Mass499.26
IUPAC NameN-[(2S)-4-methyl-1-(naphthalen-1-ylmethylamino)pentan-2-yl]-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetamide
SMILESCC(C)C[C@@H](CNCc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H33N5O3/c1-21(2)14-25(17-30-16-24-8-5-7-23-6-3-4-9-28(23)24)32-29(35)15-27-18-31-20-33(27)19-22-10-12-26(13-11-22)34(36)37/h3-13,18,20-21,25,30H,14-17,19H2,1-2H3,(H,32,35)/t25-/m0/s1
InChIKeyHJCKMPKBXGSIQQ-VWLOTQADSA-N
XLogP4.86
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S,3S)-1-[benzylcarbamothioyl(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetamide
CID 142631633
4-methyl-N-[(2S,3S)-3-methyl-2-[[2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetyl]amino]pentyl]-N-(naphthalen-1-ylmethyl)benzamide
CID 142634425
4-butyl-N-[(2S,3S)-3-methyl-2-[[2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetyl]amino]pentyl]-N-(naphthalen-1-ylmethyl)benzamide
CID 142634477
N-(1-chloro-4-methylpentan-2-yl)-2-naphthalen-1-ylacetamide
CID 114300915
N-[1-[(3-chlorophenyl)methyl-(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide
CID 70339853
N-[(2S,3S)-1-[(4-chlorophenyl)methylamino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide
CID 57493950
N-[[3-(naphthalen-1-ylmethyl)imidazol-4-yl]methyl]propan-2-amine
CID 66151382
2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-3-methyl-1-(pyridin-2-ylmethylamino)pentan-2-yl]acetamide
CID 142664907
2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-4-methyl-1-[phenylcarbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pentan-2-yl]acetamide
CID 142631495
N-[(2S,3S)-1-[(2-chlorophenyl)carbamothioyl-(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide
CID 142631809
2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[(4-fluorophenyl)carbamothioyl-(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]acetamide
CID 142631565
2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[(4-methoxyphenyl)carbamothioyl-[(4-nitrophenyl)methyl]amino]-3-methylpentan-2-yl]acetamide
CID 142631617

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methyl-1-(naphthalen-1-ylmethylamino)pentan-2-yl]-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetamide?
The IUPAC name of N-[(2S)-4-methyl-1-(naphthalen-1-ylmethylamino)pentan-2-yl]-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetamide (CID 142634406) is N-[(2S)-4-methyl-1-(naphthalen-1-ylmethylamino)pentan-2-yl]-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetamide.
What is the SMILES notation for N-[(2S)-4-methyl-1-(naphthalen-1-ylmethylamino)pentan-2-yl]-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetamide?
The canonical SMILES for N-[(2S)-4-methyl-1-(naphthalen-1-ylmethylamino)pentan-2-yl]-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetamide is CC(C)C[C@@H](CNCc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2S)-4-methyl-1-(naphthalen-1-ylmethylamino)pentan-2-yl]-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetamide?
The InChIKey is HJCKMPKBXGSIQQ-VWLOTQADSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-21(2)14-25(17-30-16-24-8-5-7-23-6-3-4-9-28(23)24)32-29(35)15-27-18-31-20-33(27)19-22-10-12-26(13-11-22)34(36)37/h3-13,18,20-21,25,30H,14-17,19H2,1-2H3,(H,32,35)/t25-/m0/s1.
What are the key properties of N-[(2S)-4-methyl-1-(naphthalen-1-ylmethylamino)pentan-2-yl]-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetamide?
N-[(2S)-4-methyl-1-(naphthalen-1-ylmethylamino)pentan-2-yl]-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetamide has a molecular weight of 499.62 g/mol, XLogP of 4.86, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methyl-1-(naphthalen-1-ylmethylamino)pentan-2-yl]-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetamide is sourced from PubChem (CID 142634406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).