(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide

C32H39N5O4 — CID 98101052

IUPAC(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
SMILESCCC(C)(C)NC(=O)[C@H](c1cccc(OC)c1OC)N(CCc1ccccc1C)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C32H39N5O4/c1-7-32(3,4)33-31(39)29(24-15-12-18-27(40-5)30(24)41-6)36(20-19-23-14-9-8-13-22(23)2)28(38)21-37-26-17-11-10-16-25(26)34-35-37/h8-18,29H,7,19-21H2,1-6H3,(H,33,39)/t29-/m0/s1
InChIKeyVNNZJZJJSBXFEB-LJAQVGFWSA-N
MW557.70 g/mol
LogP4.87
Rot. Bonds12

About (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide (PubChem CID 98101052) has the molecular formula C32H39N5O4 and a molecular weight of 557.70 g/mol. Its IUPAC name is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide.

Molecular Properties

Compound Name(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
PubChem CID98101052
Molecular FormulaC32H39N5O4
Molecular Weight557.70 g/mol
Exact Mass557.30
IUPAC Name(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
SMILESCCC(C)(C)NC(=O)[C@H](c1cccc(OC)c1OC)N(CCc1ccccc1C)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C32H39N5O4/c1-7-32(3,4)33-31(39)29(24-15-12-18-27(40-5)30(24)41-6)36(20-19-23-14-9-8-13-22(23)2)28(38)21-37-26-17-11-10-16-25(26)34-35-37/h8-18,29H,7,19-21H2,1-6H3,(H,33,39)/t29-/m0/s1
InChIKeyVNNZJZJJSBXFEB-LJAQVGFWSA-N
XLogP4.87
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.70
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 98101051
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-N-(2-methylbutan-2-yl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 98101025
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-2-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 98101111
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196073
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-N-tert-butyl-2-(3,4-dimethoxyphenyl)acetamide
CID 98091725
2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-2-(2,5-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3452586
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-2-(2,3-dimethoxyphenyl)acetamide
CID 3198103
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-2-(2,3-dimethoxyphenyl)acetamide
CID 98102688
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-2-(2,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 98101152
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 98101162
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-2-(3-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196214
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(2,5-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196026

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide?
The IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide (CID 98101052) is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide.
What is the SMILES notation for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide?
The canonical SMILES for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide is CCC(C)(C)NC(=O)[C@H](c1cccc(OC)c1OC)N(CCc1ccccc1C)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide?
The InChIKey is VNNZJZJJSBXFEB-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H39N5O4/c1-7-32(3,4)33-31(39)29(24-15-12-18-27(40-5)30(24)41-6)36(20-19-23-14-9-8-13-22(23)2)28(38)21-37-26-17-11-10-16-25(26)34-35-37/h8-18,29H,7,19-21H2,1-6H3,(H,33,39)/t29-/m0/s1.
What are the key properties of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide?
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide has a molecular weight of 557.70 g/mol, XLogP of 4.87, 12 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]-[2-(2-methylphenyl)ethyl]amino]-2-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide is sourced from PubChem (CID 98101052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).