2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(2,5-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide

C30H34FN5O4 — CID 3196026

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(2,5-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
SMILESCCC(C)(C)NC(=O)C(c1cc(OC)ccc1OC)N(Cc1ccccc1F)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C30H34FN5O4/c1-6-30(2,3)32-29(38)28(22-17-21(39-4)15-16-26(22)40-5)35(18-20-11-7-8-12-23(20)31)27(37)19-36-25-14-10-9-13-24(25)33-34-36/h7-17,28H,6,18-19H2,1-5H3,(H,32,38)
InChIKeyBOGCUYPUQYHJJZ-UHFFFAOYSA-N
MW547.63 g/mol
LogP4.66
Rot. Bonds11

About 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(2,5-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(2,5-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide (PubChem CID 3196026) has the molecular formula C30H34FN5O4 and a molecular weight of 547.63 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(2,5-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(2,5-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
PubChem CID3196026
Molecular FormulaC30H34FN5O4
Molecular Weight547.63 g/mol
Exact Mass547.26
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(2,5-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
SMILESCCC(C)(C)NC(=O)C(c1cc(OC)ccc1OC)N(Cc1ccccc1F)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C30H34FN5O4/c1-6-30(2,3)32-29(38)28(22-17-21(39-4)15-16-26(22)40-5)35(18-20-11-7-8-12-23(20)31)27(37)19-36-25-14-10-9-13-24(25)33-34-36/h7-17,28H,6,18-19H2,1-5H3,(H,32,38)
InChIKeyBOGCUYPUQYHJJZ-UHFFFAOYSA-N
XLogP4.66
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.63
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196249
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(3-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196213
2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-2-(2,5-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3452586
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide
CID 98102564
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-2-(3-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196214
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-2-(2,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 98101142
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-2-(2,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 98101143
2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide
CID 3198010
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(2-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide
CID 98101219
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-2-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196248
2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethoxyanilino)-N-(2-methylbutan-2-yl)-2-(5-methylfuran-2-yl)acetamide
CID 3198795
2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-2-(3-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196219

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(2,5-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(2,5-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide (CID 3196026) is 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(2,5-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(2,5-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(2,5-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide is CCC(C)(C)NC(=O)C(c1cc(OC)ccc1OC)N(Cc1ccccc1F)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(2,5-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide?
The InChIKey is BOGCUYPUQYHJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O4/c1-6-30(2,3)32-29(38)28(22-17-21(39-4)15-16-26(22)40-5)35(18-20-11-7-8-12-23(20)31)27(37)19-36-25-14-10-9-13-24(25)33-34-36/h7-17,28H,6,18-19H2,1-5H3,(H,32,38).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(2,5-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(2,5-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide has a molecular weight of 547.63 g/mol, XLogP of 4.66, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(2,5-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide is sourced from PubChem (CID 3196026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).