2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide

C31H33N7O3 — CID 3191586

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1ccc(CN(C(=O)Cn2nnc3ccccc32)C(C(=O)NCC2CCCO2)c2nc3ccccc3n2C)cc1
InChIInChI=1S/C31H33N7O3/c1-21-13-15-22(16-14-21)19-37(28(39)20-38-27-12-6-4-10-25(27)34-35-38)29(31(40)32-18-23-8-7-17-41-23)30-33-24-9-3-5-11-26(24)36(30)2/h3-6,9-16,23,29H,7-8,17-20H2,1-2H3,(H,32,40)
InChIKeyLVBJYIKVTYPZPT-UHFFFAOYSA-N
MW551.65 g/mol
LogP3.69
Rot. Bonds9

About 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3191586) has the molecular formula C31H33N7O3 and a molecular weight of 551.65 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3191586
Molecular FormulaC31H33N7O3
Molecular Weight551.65 g/mol
Exact Mass551.26
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1ccc(CN(C(=O)Cn2nnc3ccccc32)C(C(=O)NCC2CCCO2)c2nc3ccccc3n2C)cc1
InChIInChI=1S/C31H33N7O3/c1-21-13-15-22(16-14-21)19-37(28(39)20-38-27-12-6-4-10-25(27)34-35-38)29(31(40)32-18-23-8-7-17-41-23)30-33-24-9-3-5-11-26(24)36(30)2/h3-6,9-16,23,29H,7-8,17-20H2,1-2H3,(H,32,40)
InChIKeyLVBJYIKVTYPZPT-UHFFFAOYSA-N
XLogP3.69
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.65
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98098542
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-2-(1-methylbenzimidazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 3191753
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(2-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 3191746
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(2-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 25314676
ethyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-1-(1-methylbenzimidazol-2-yl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]amino]benzoate
CID 98098908
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 25313801
2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 3191629
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98098632
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 3191623
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98098339
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 25314310
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide
CID 25314029

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide (CID 3191586) is 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide is Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)C(C(=O)NCC2CCCO2)c2nc3ccccc3n2C)cc1.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is LVBJYIKVTYPZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O3/c1-21-13-15-22(16-14-21)19-37(28(39)20-38-27-12-6-4-10-25(27)34-35-38)29(31(40)32-18-23-8-7-17-41-23)30-33-24-9-3-5-11-26(24)36(30)2/h3-6,9-16,23,29H,7-8,17-20H2,1-2H3,(H,32,40).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 551.65 g/mol, XLogP of 3.69, 9 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-methylphenyl)methyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3191586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).