(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide

C31H37N5O4 — CID 98102621

IUPAC(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
SMILESCCOc1ccc([C@H](C(=O)NC(C)(C)C)N(CCc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1OC
InChIInChI=1S/C31H37N5O4/c1-6-40-26-17-16-23(20-27(26)39-5)29(30(38)32-31(2,3)4)35(19-18-22-12-8-7-9-13-22)28(37)21-36-25-15-11-10-14-24(25)33-34-36/h7-17,20,29H,6,18-19,21H2,1-5H3,(H,32,38)/t29-/m1/s1
InChIKeyQYMVYDGHAWIGQL-GDLZYMKVSA-N
MW543.67 g/mol
LogP4.57
Rot. Bonds11

About (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide (PubChem CID 98102621) has the molecular formula C31H37N5O4 and a molecular weight of 543.67 g/mol. Its IUPAC name is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
PubChem CID98102621
Molecular FormulaC31H37N5O4
Molecular Weight543.67 g/mol
Exact Mass543.28
IUPAC Name(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
SMILESCCOc1ccc([C@H](C(=O)NC(C)(C)C)N(CCc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1OC
InChIInChI=1S/C31H37N5O4/c1-6-40-26-17-16-23(20-27(26)39-5)29(30(38)32-31(2,3)4)35(19-18-22-12-8-7-9-13-22)28(37)21-36-25-15-11-10-14-24(25)33-34-36/h7-17,20,29H,6,18-19,21H2,1-5H3,(H,32,38)/t29-/m1/s1
InChIKeyQYMVYDGHAWIGQL-GDLZYMKVSA-N
XLogP4.57
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.67
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 98101162
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylphenyl)ethyl]amino]-N-tert-butyl-2-(3,4-dimethoxyphenyl)acetamide
CID 98091720
2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
CID 3198069
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-N-tert-butyl-2-(3,4-dimethoxyphenyl)acetamide
CID 98091725
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
CID 98102633
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
CID 3198082
2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide
CID 3185189
2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-N-tert-butyl-2-(4-ethylphenyl)acetamide
CID 3197982
2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(2-methylbutan-2-yl)-2-thiophen-2-ylacetamide
CID 3198896
2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide
CID 3181802
(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-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-N-cyclopentyl-2-(2,5-dimethoxyphenyl)acetamide
CID 98102816

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide?
The IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide (CID 98102621) is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide.
What is the SMILES notation for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide?
The canonical SMILES for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide is CCOc1ccc([C@H](C(=O)NC(C)(C)C)N(CCc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1OC.
What is the InChIKey of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide?
The InChIKey is QYMVYDGHAWIGQL-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H37N5O4/c1-6-40-26-17-16-23(20-27(26)39-5)29(30(38)32-31(2,3)4)35(19-18-22-12-8-7-9-13-22)28(37)21-36-25-15-11-10-14-24(25)33-34-36/h7-17,20,29H,6,18-19,21H2,1-5H3,(H,32,38)/t29-/m1/s1.
What are the key properties of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide?
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide has a molecular weight of 543.67 g/mol, XLogP of 4.57, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide is sourced from PubChem (CID 98102621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).