(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-2-(2,3-dimethoxyphenyl)acetamide

C29H32FN5O4 — CID 98102688

IUPAC(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-2-(2,3-dimethoxyphenyl)acetamide
SMILESCOc1cccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)c1OC
InChIInChI=1S/C29H32FN5O4/c1-29(2,3)31-28(37)26(21-9-8-12-24(38-4)27(21)39-5)34(17-19-13-15-20(30)16-14-19)25(36)18-35-23-11-7-6-10-22(23)32-33-35/h6-16,26H,17-18H2,1-5H3,(H,31,37)/t26-/m0/s1
InChIKeyZEHSHZFCYQYRAF-SANMLTNESA-N
MW533.60 g/mol
LogP4.27
Rot. Bonds9

About (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-2-(2,3-dimethoxyphenyl)acetamide

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-2-(2,3-dimethoxyphenyl)acetamide (PubChem CID 98102688) has the molecular formula C29H32FN5O4 and a molecular weight of 533.60 g/mol. Its IUPAC name is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-2-(2,3-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-2-(2,3-dimethoxyphenyl)acetamide
PubChem CID98102688
Molecular FormulaC29H32FN5O4
Molecular Weight533.60 g/mol
Exact Mass533.24
IUPAC Name(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-2-(2,3-dimethoxyphenyl)acetamide
SMILESCOc1cccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)c1OC
InChIInChI=1S/C29H32FN5O4/c1-29(2,3)31-28(37)26(21-9-8-12-24(38-4)27(21)39-5)34(17-19-13-15-20(30)16-14-19)25(36)18-35-23-11-7-6-10-22(23)32-33-35/h6-16,26H,17-18H2,1-5H3,(H,31,37)/t26-/m0/s1
InChIKeyZEHSHZFCYQYRAF-SANMLTNESA-N
XLogP4.27
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.60
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-2-(2,3-dimethoxyphenyl)acetamide
CID 3198103
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-2-(3-methoxyphenyl)acetamide
CID 3195520
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-tert-butyl-2-(2,3-dimethoxyphenyl)acetamide
CID 3198120
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-(2,3-dimethoxyphenyl)-N-(3-methylbutyl)acetamide
CID 98103268
2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(2,3-dimethoxyphenyl)acetamide
CID 3197945
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide
CID 98102564
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-(2,3-dimethoxyphenyl)acetamide
CID 3198115
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butyl-2-(3,5-dimethoxyphenyl)acetamide
CID 98102594
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 98101052
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 98101051
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide
CID 3212066
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-2-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 98101111

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-2-(2,3-dimethoxyphenyl)acetamide?
The IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-2-(2,3-dimethoxyphenyl)acetamide (CID 98102688) is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-2-(2,3-dimethoxyphenyl)acetamide.
What is the SMILES notation for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-2-(2,3-dimethoxyphenyl)acetamide?
The canonical SMILES for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-2-(2,3-dimethoxyphenyl)acetamide is COc1cccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)c1OC.
What is the InChIKey of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-2-(2,3-dimethoxyphenyl)acetamide?
The InChIKey is ZEHSHZFCYQYRAF-SANMLTNESA-N. The full InChI is InChI=1S/C29H32FN5O4/c1-29(2,3)31-28(37)26(21-9-8-12-24(38-4)27(21)39-5)34(17-19-13-15-20(30)16-14-19)25(36)18-35-23-11-7-6-10-22(23)32-33-35/h6-16,26H,17-18H2,1-5H3,(H,31,37)/t26-/m0/s1.
What are the key properties of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-2-(2,3-dimethoxyphenyl)acetamide?
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-2-(2,3-dimethoxyphenyl)acetamide has a molecular weight of 533.60 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-2-(2,3-dimethoxyphenyl)acetamide is sourced from PubChem (CID 98102688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).