2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide

C27H32N6O2 — CID 654485

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide
SMILESCCC(C)(C)NC(=O)C(c1cccn1C)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C27H32N6O2/c1-5-27(2,3)28-26(35)25(23-16-11-17-31(23)4)32(18-20-12-7-6-8-13-20)24(34)19-33-22-15-10-9-14-21(22)29-30-33/h6-17,25H,5,18-19H2,1-4H3,(H,28,35)
InChIKeyYDAKUNWZLVAXSX-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.84
Rot. Bonds9

About 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide (PubChem CID 654485) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide
PubChem CID654485
Molecular FormulaC27H32N6O2
Molecular Weight472.59 g/mol
Exact Mass472.26
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide
SMILESCCC(C)(C)NC(=O)C(c1cccn1C)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C27H32N6O2/c1-5-27(2,3)28-26(35)25(23-16-11-17-31(23)4)32(18-20-12-7-6-8-13-20)24(34)19-33-22-15-10-9-14-21(22)29-30-33/h6-17,25H,5,18-19H2,1-4H3,(H,28,35)
InChIKeyYDAKUNWZLVAXSX-UHFFFAOYSA-N
XLogP3.84
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2-methoxyethyl)-2-pyridin-3-ylacetamide
CID 3212185
(2S)-1-[2-(1-methylpyrrol-2-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(1-methylpyrrol-2-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768718
N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-1-(1-methylpyrrol-3-yl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide
CID 154732769
N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1-methylpyrrol-3-yl)methyl]amino]phenyl]cyclopropanecarboxamide
CID 154732774
N-([1,1'-Biphenyl]-4-yl)-2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-((1-methyl-1H-pyrrol-3-yl)methyl)acetamide
CID 154730263
2-[(2-Benzotriazol-1-yl-acetyl)-p-tolyl-amino]-N-cyclohexyl-2-(1,3-dimethyl-1H-pyrazol-4-yl)-acetamide
CID 644815
2-[(2-Benzotriazol-1-yl-acetyl)-(4-fluoro-phenyl)-amino]-N-(1,1-dimethyl-propyl)-2-(1-methyl-1H-pyrrol-2-yl)-acetamide
CID 647258
2-[(2-Benzotriazol-1-yl-acetyl)-pyridin-3-yl-amino]-N-(2-methoxy-ethyl)-2-phenyl-acetamide
CID 650235
2-[(4-Acetyl-phenyl)-(2-benzotriazol-1-yl-acetyl)-amino]-N-benzyl-2-pyridin-2-yl-acetamide
CID 3185139
2-[(2-Benzotriazol-1-yl-acetyl)-(4-fluoro-phenyl)-amino]-N-cyclohexyl-2-(1,3-dimethyl-1H-pyrazol-4-yl)-acetamide
CID 3185164
2-[(2-Benzotriazol-1-yl-acetyl)-benzyl-amino]-N-(3-methyl-butyl)-2-pyridin-3-yl-acetamide
CID 3198502
2-[(2-Benzotriazol-1-yl-acetyl)-(4-methoxy-benzyl)-amino]-N-(1,1-dimethyl-propyl)-2-(1-methyl-1H-pyrrol-2-yl)-acetamide
CID 3198730

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide (CID 654485) is 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide is CCC(C)(C)NC(=O)C(c1cccn1C)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide?
The InChIKey is YDAKUNWZLVAXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2/c1-5-27(2,3)28-26(35)25(23-16-11-17-31(23)4)32(18-20-12-7-6-8-13-20)24(34)19-33-22-15-10-9-14-21(22)29-30-33/h6-17,25H,5,18-19H2,1-4H3,(H,28,35).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide has a molecular weight of 472.59 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide is sourced from PubChem (CID 654485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).