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

C20H29N5O2 — CID 5273822

IUPACN-[(2S)-1-(cyclohexylmethylamino)-4-methyl-1-oxopentan-2-yl]benzotriazole-1-carboxamide
SMILESCC(C)C[C@H](NC(=O)n1nnc2ccccc21)C(=O)NCC1CCCCC1
InChIInChI=1S/C20H29N5O2/c1-14(2)12-17(19(26)21-13-15-8-4-3-5-9-15)22-20(27)25-18-11-7-6-10-16(18)23-24-25/h6-7,10-11,14-15,17H,3-5,8-9,12-13H2,1-2H3,(H,21,26)(H,22,27)/t17-/m0/s1
InChIKeyHIPJEPPZTKVHDM-KRWDZBQOSA-N
MW371.49 g/mol
LogP3.10
Rot. Bonds6

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

N-[(2S)-1-(cyclohexylmethylamino)-4-methyl-1-oxopentan-2-yl]benzotriazole-1-carboxamide (PubChem CID 5273822) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is N-[(2S)-1-(cyclohexylmethylamino)-4-methyl-1-oxopentan-2-yl]benzotriazole-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyclohexylmethylamino)-4-methyl-1-oxopentan-2-yl]benzotriazole-1-carboxamide
PubChem CID5273822
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC NameN-[(2S)-1-(cyclohexylmethylamino)-4-methyl-1-oxopentan-2-yl]benzotriazole-1-carboxamide
SMILESCC(C)C[C@H](NC(=O)n1nnc2ccccc21)C(=O)NCC1CCCCC1
InChIInChI=1S/C20H29N5O2/c1-14(2)12-17(19(26)21-13-15-8-4-3-5-9-15)22-20(27)25-18-11-7-6-10-16(18)23-24-25/h6-7,10-11,14-15,17H,3-5,8-9,12-13H2,1-2H3,(H,21,26)(H,22,27)/t17-/m0/s1
InChIKeyHIPJEPPZTKVHDM-KRWDZBQOSA-N
XLogP3.10
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-hexylbenzotriazole-1-carboxamide
CID 58271110
N-(4-phenylbutyl)-1H-benzo[d][1,2,3]triazole-1-carboxamide
CID 86663116
2-Benzotriazol-1-yl-N-cyclohexyl-acetamide
CID 648490
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
2-[4-(5-Fluoro-benzotriazol-1-yl)-piperidin-1-yl]-N-(4-methyl-cyclohexyl)-acetamide
CID 655303
ALP-POS-a1bdc92a-1
CID 156906889
N-[(1S)-1-(cyclopentylcarbamoyl)-2-methyl-propyl]benzotriazole-1-carboxamide
CID 5273753
N-[(1S)-1-(cyclohexylcarbamoyl)-2-methyl-propyl]benzotriazole-1-carboxamide
CID 5273754
N-[(1S)-1-(cyclopentylcarbamoyl)-3-methyl-butyl]benzotriazole-1-carboxamide
CID 5273757
N-[(1S)-1-(cyclohexylcarbamoyl)-3-methyl-butyl]benzotriazole-1-carboxamide
CID 5273821

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyclohexylmethylamino)-4-methyl-1-oxopentan-2-yl]benzotriazole-1-carboxamide?
The IUPAC name of N-[(2S)-1-(cyclohexylmethylamino)-4-methyl-1-oxopentan-2-yl]benzotriazole-1-carboxamide (CID 5273822) is N-[(2S)-1-(cyclohexylmethylamino)-4-methyl-1-oxopentan-2-yl]benzotriazole-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-(cyclohexylmethylamino)-4-methyl-1-oxopentan-2-yl]benzotriazole-1-carboxamide?
The canonical SMILES for N-[(2S)-1-(cyclohexylmethylamino)-4-methyl-1-oxopentan-2-yl]benzotriazole-1-carboxamide is CC(C)C[C@H](NC(=O)n1nnc2ccccc21)C(=O)NCC1CCCCC1.
What is the InChIKey of N-[(2S)-1-(cyclohexylmethylamino)-4-methyl-1-oxopentan-2-yl]benzotriazole-1-carboxamide?
The InChIKey is HIPJEPPZTKVHDM-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-14(2)12-17(19(26)21-13-15-8-4-3-5-9-15)22-20(27)25-18-11-7-6-10-16(18)23-24-25/h6-7,10-11,14-15,17H,3-5,8-9,12-13H2,1-2H3,(H,21,26)(H,22,27)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-(cyclohexylmethylamino)-4-methyl-1-oxopentan-2-yl]benzotriazole-1-carboxamide?
N-[(2S)-1-(cyclohexylmethylamino)-4-methyl-1-oxopentan-2-yl]benzotriazole-1-carboxamide has a molecular weight of 371.49 g/mol, XLogP of 3.10, 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)-4-methyl-1-oxopentan-2-yl]benzotriazole-1-carboxamide is sourced from PubChem (CID 5273822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).