N-[(2S)-1-(benzhydrylamino)-4-methyl-1-oxopentan-2-yl]benzotriazole-1-carboxamide

C26H27N5O2 — CID 5273823

IUPACN-[(2S)-1-(benzhydrylamino)-4-methyl-1-oxopentan-2-yl]benzotriazole-1-carboxamide
SMILESCC(C)C[C@H](NC(=O)n1nnc2ccccc21)C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H27N5O2/c1-18(2)17-22(27-26(33)31-23-16-10-9-15-21(23)29-30-31)25(32)28-24(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-16,18,22,24H,17H2,1-2H3,(H,27,33)(H,28,32)/t22-/m0/s1
InChIKeyQXTHLNPPIFLPKD-QFIPXVFZSA-N
MW441.54 g/mol
LogP4.31
Rot. Bonds7

About N-[(2S)-1-(benzhydrylamino)-4-methyl-1-oxopentan-2-yl]benzotriazole-1-carboxamide

N-[(2S)-1-(benzhydrylamino)-4-methyl-1-oxopentan-2-yl]benzotriazole-1-carboxamide (PubChem CID 5273823) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is N-[(2S)-1-(benzhydrylamino)-4-methyl-1-oxopentan-2-yl]benzotriazole-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(benzhydrylamino)-4-methyl-1-oxopentan-2-yl]benzotriazole-1-carboxamide
PubChem CID5273823
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC NameN-[(2S)-1-(benzhydrylamino)-4-methyl-1-oxopentan-2-yl]benzotriazole-1-carboxamide
SMILESCC(C)C[C@H](NC(=O)n1nnc2ccccc21)C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H27N5O2/c1-18(2)17-22(27-26(33)31-23-16-10-9-15-21(23)29-30-31)25(32)28-24(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-16,18,22,24H,17H2,1-2H3,(H,27,33)(H,28,32)/t22-/m0/s1
InChIKeyQXTHLNPPIFLPKD-QFIPXVFZSA-N
XLogP4.31
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-(benzhydrylamino)-4-methyl-1-oxopentan-2-yl]benzotriazole-1-carboxamide with MolForge

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Related Compounds

(4-Benzhydryl-piperazin-1-yl)-benzotriazol-1-yl-methanone
CID 71453311
Benzotriazol-1-yl-(4-benzylpiperidin-1-yl)methanone
CID 17989764
(1H-benzo(d)(1,2,3)triazol-1-yl)(4-benzylpiperazin-1-yl)methanone
CID 66683014
N-(4-phenylbutyl)-1H-benzo[d][1,2,3]triazole-1-carboxamide
CID 86663116
Cmdc.202100576, 19d
CID 156907378
2-(1H-1,2,3-benzotriazol-1-yl)-N-benzylacetamide
CID 733623
2-[(2-Benzotriazol-1-yl-acetyl)-butyl-amino]-N-(2-methoxy-ethyl)-2-phenyl-acetamide
CID 3212034
(R)-1-((1H-benzo[d][1,2,3]triazol-1-yl)methyl)-4-(3-amino-4-(2,4,5-trifluorophenyl)butanoyl)piperazin-2-one
CID 54585462
3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N-cyclohexylbenzamide
CID 71456813
3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N-phenylbenzamide
CID 71458675
benzotriazol-1-yl-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 71460499
N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(benzylamino)-1-(3-fluorophenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide
CID 49849272

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(benzhydrylamino)-4-methyl-1-oxopentan-2-yl]benzotriazole-1-carboxamide?
The IUPAC name of N-[(2S)-1-(benzhydrylamino)-4-methyl-1-oxopentan-2-yl]benzotriazole-1-carboxamide (CID 5273823) is N-[(2S)-1-(benzhydrylamino)-4-methyl-1-oxopentan-2-yl]benzotriazole-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-(benzhydrylamino)-4-methyl-1-oxopentan-2-yl]benzotriazole-1-carboxamide?
The canonical SMILES for N-[(2S)-1-(benzhydrylamino)-4-methyl-1-oxopentan-2-yl]benzotriazole-1-carboxamide is CC(C)C[C@H](NC(=O)n1nnc2ccccc21)C(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(2S)-1-(benzhydrylamino)-4-methyl-1-oxopentan-2-yl]benzotriazole-1-carboxamide?
The InChIKey is QXTHLNPPIFLPKD-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-18(2)17-22(27-26(33)31-23-16-10-9-15-21(23)29-30-31)25(32)28-24(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-16,18,22,24H,17H2,1-2H3,(H,27,33)(H,28,32)/t22-/m0/s1.
What are the key properties of N-[(2S)-1-(benzhydrylamino)-4-methyl-1-oxopentan-2-yl]benzotriazole-1-carboxamide?
N-[(2S)-1-(benzhydrylamino)-4-methyl-1-oxopentan-2-yl]benzotriazole-1-carboxamide has a molecular weight of 441.54 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(benzhydrylamino)-4-methyl-1-oxopentan-2-yl]benzotriazole-1-carboxamide is sourced from PubChem (CID 5273823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).