N-[(2S)-1-(cyclohexylmethylamino)-1-oxo-3-phenylpropan-2-yl]benzotriazole-1-carboxamide

C23H27N5O2 — CID 5273826

IUPACN-[(2S)-1-(cyclohexylmethylamino)-1-oxo-3-phenylpropan-2-yl]benzotriazole-1-carboxamide
SMILESO=C(NCC1CCCCC1)[C@H](Cc1ccccc1)NC(=O)n1nnc2ccccc21
InChIInChI=1S/C23H27N5O2/c29-22(24-16-18-11-5-2-6-12-18)20(15-17-9-3-1-4-10-17)25-23(30)28-21-14-8-7-13-19(21)26-27-28/h1,3-4,7-10,13-14,18,20H,2,5-6,11-12,15-16H2,(H,24,29)(H,25,30)/t20-/m0/s1
InChIKeyQJNDIWVCEBBJLS-FQEVSTJZSA-N
MW405.50 g/mol
LogP3.30
Rot. Bonds6

About N-[(2S)-1-(cyclohexylmethylamino)-1-oxo-3-phenylpropan-2-yl]benzotriazole-1-carboxamide

N-[(2S)-1-(cyclohexylmethylamino)-1-oxo-3-phenylpropan-2-yl]benzotriazole-1-carboxamide (PubChem CID 5273826) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-[(2S)-1-(cyclohexylmethylamino)-1-oxo-3-phenylpropan-2-yl]benzotriazole-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyclohexylmethylamino)-1-oxo-3-phenylpropan-2-yl]benzotriazole-1-carboxamide
PubChem CID5273826
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC NameN-[(2S)-1-(cyclohexylmethylamino)-1-oxo-3-phenylpropan-2-yl]benzotriazole-1-carboxamide
SMILESO=C(NCC1CCCCC1)[C@H](Cc1ccccc1)NC(=O)n1nnc2ccccc21
InChIInChI=1S/C23H27N5O2/c29-22(24-16-18-11-5-2-6-12-18)20(15-17-9-3-1-4-10-17)25-23(30)28-21-14-8-7-13-19(21)26-27-28/h1,3-4,7-10,13-14,18,20H,2,5-6,11-12,15-16H2,(H,24,29)(H,25,30)/t20-/m0/s1
InChIKeyQJNDIWVCEBBJLS-FQEVSTJZSA-N
XLogP3.30
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4-Benzhydryl-piperazin-1-yl)-benzotriazol-1-yl-methanone
CID 71453311
N-(1H-Benzotriazol-1-ylmethyl)benzamide
CID 726179
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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyclohexylmethylamino)-1-oxo-3-phenylpropan-2-yl]benzotriazole-1-carboxamide?
The IUPAC name of N-[(2S)-1-(cyclohexylmethylamino)-1-oxo-3-phenylpropan-2-yl]benzotriazole-1-carboxamide (CID 5273826) is N-[(2S)-1-(cyclohexylmethylamino)-1-oxo-3-phenylpropan-2-yl]benzotriazole-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-(cyclohexylmethylamino)-1-oxo-3-phenylpropan-2-yl]benzotriazole-1-carboxamide?
The canonical SMILES for N-[(2S)-1-(cyclohexylmethylamino)-1-oxo-3-phenylpropan-2-yl]benzotriazole-1-carboxamide is O=C(NCC1CCCCC1)[C@H](Cc1ccccc1)NC(=O)n1nnc2ccccc21.
What is the InChIKey of N-[(2S)-1-(cyclohexylmethylamino)-1-oxo-3-phenylpropan-2-yl]benzotriazole-1-carboxamide?
The InChIKey is QJNDIWVCEBBJLS-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27N5O2/c29-22(24-16-18-11-5-2-6-12-18)20(15-17-9-3-1-4-10-17)25-23(30)28-21-14-8-7-13-19(21)26-27-28/h1,3-4,7-10,13-14,18,20H,2,5-6,11-12,15-16H2,(H,24,29)(H,25,30)/t20-/m0/s1.
What are the key properties of N-[(2S)-1-(cyclohexylmethylamino)-1-oxo-3-phenylpropan-2-yl]benzotriazole-1-carboxamide?
N-[(2S)-1-(cyclohexylmethylamino)-1-oxo-3-phenylpropan-2-yl]benzotriazole-1-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(cyclohexylmethylamino)-1-oxo-3-phenylpropan-2-yl]benzotriazole-1-carboxamide is sourced from PubChem (CID 5273826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).