(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide

C29H30FN5O2 — CID 1155747

IUPAC(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
SMILESO=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C29H30FN5O2/c30-23-17-15-22(16-18-23)28(29(37)31-24-11-5-2-6-12-24)34(19-21-9-3-1-4-10-21)27(36)20-35-26-14-8-7-13-25(26)32-33-35/h1,3-4,7-10,13-18,24,28H,2,5-6,11-12,19-20H2,(H,31,37)/t28-/m0/s1
InChIKeyAIAVVGNKSZLSLU-NDEPHWFRSA-N
MW499.59 g/mol
LogP4.79
Rot. Bonds8

About (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide (PubChem CID 1155747) has the molecular formula C29H30FN5O2 and a molecular weight of 499.59 g/mol. Its IUPAC name is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
PubChem CID1155747
Molecular FormulaC29H30FN5O2
Molecular Weight499.59 g/mol
Exact Mass499.24
IUPAC Name(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
SMILESO=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C29H30FN5O2/c30-23-17-15-22(16-18-23)28(29(37)31-24-11-5-2-6-12-24)34(19-21-9-3-1-4-10-21)27(36)20-35-26-14-8-7-13-25(26)32-33-35/h1,3-4,7-10,13-18,24,28H,2,5-6,11-12,19-20H2,(H,31,37)/t28-/m0/s1
InChIKeyAIAVVGNKSZLSLU-NDEPHWFRSA-N
XLogP4.79
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide
CID 1155710
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide
CID 1155707
2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(2,3-dimethoxyphenyl)acetamide
CID 3197945
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide
CID 1167208
(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide
CID 1167221
2-[benzyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 4688312
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)-2-phenylacetamide
CID 25456178
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide
CID 1167243
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-2-thiophen-3-ylacetamide
CID 23991712
(2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 1152828
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(2,5-dimethoxyphenyl)acetamide
CID 98102518
methyl 4-[(1R)-1-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(cyclohexylamino)-2-oxoethyl]benzoate
CID 1155790

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide?
The IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide (CID 1155747) is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide?
The canonical SMILES for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide is O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide?
The InChIKey is AIAVVGNKSZLSLU-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H30FN5O2/c30-23-17-15-22(16-18-23)28(29(37)31-24-11-5-2-6-12-24)34(19-21-9-3-1-4-10-21)27(36)20-35-26-14-8-7-13-25(26)32-33-35/h1,3-4,7-10,13-18,24,28H,2,5-6,11-12,19-20H2,(H,31,37)/t28-/m0/s1.
What are the key properties of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide?
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide has a molecular weight of 499.59 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 1155747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).