2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide

C29H33N5O5 — CID 43820447

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide
SMILESCCC(C)(C(=O)Nc1ccc(OC)cc1OC)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C29H33N5O5/c1-6-29(2,28(36)30-24-16-15-22(38-4)17-26(24)39-5)33(18-20-11-13-21(37-3)14-12-20)27(35)19-34-25-10-8-7-9-23(25)31-32-34/h7-17H,6,18-19H2,1-5H3,(H,30,36)
InChIKeyDUAPODVCGQPGLA-UHFFFAOYSA-N
MW531.61 g/mol
LogP4.29
Rot. Bonds11

About 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide

2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide (PubChem CID 43820447) has the molecular formula C29H33N5O5 and a molecular weight of 531.61 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide
PubChem CID43820447
Molecular FormulaC29H33N5O5
Molecular Weight531.61 g/mol
Exact Mass531.25
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide
SMILESCCC(C)(C(=O)Nc1ccc(OC)cc1OC)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C29H33N5O5/c1-6-29(2,28(36)30-24-16-15-22(38-4)17-26(24)39-5)33(18-20-11-13-21(37-3)14-12-20)27(35)19-34-25-10-8-7-9-23(25)31-32-34/h7-17H,6,18-19H2,1-5H3,(H,30,36)
InChIKeyDUAPODVCGQPGLA-UHFFFAOYSA-N
XLogP4.29
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide
CID 43820390
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2,4-dimethoxyphenyl)-2-(4-methoxyphenyl)acetamide
CID 43820472
2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2,4-dimethoxyphenyl)-3-methylbutanamide
CID 43820388
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)-2-methylpropanamide
CID 2722845
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-methylbutanamide
CID 43820378
(2R)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide
CID 2717853
(2S)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide
CID 2717852
2-(benzotriazol-1-yl)-N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]acetamide
CID 2723137
N-(2,4-dimethoxyphenyl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-methylbutanamide
CID 43819725
2-(benzotriazol-1-yl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2722754
2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)-2-methylpropanamide
CID 2722800
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butyl-2-(3,5-dimethoxyphenyl)acetamide
CID 98102594

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide (CID 43820447) is 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide is CCC(C)(C(=O)Nc1ccc(OC)cc1OC)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide?
The InChIKey is DUAPODVCGQPGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O5/c1-6-29(2,28(36)30-24-16-15-22(38-4)17-26(24)39-5)33(18-20-11-13-21(37-3)14-12-20)27(35)19-34-25-10-8-7-9-23(25)31-32-34/h7-17H,6,18-19H2,1-5H3,(H,30,36).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide?
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide has a molecular weight of 531.61 g/mol, XLogP of 4.29, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide is sourced from PubChem (CID 43820447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).