2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide

C27H33N5O3 — CID 3191663

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)C2CC2)cc1
InChIInChI=1S/C27H33N5O3/c1-18(2)19-9-11-20(12-10-19)26(27(34)28-16-22-6-5-15-35-22)32(21-13-14-21)25(33)17-31-24-8-4-3-7-23(24)29-30-31/h3-4,7-12,18,21-22,26H,5-6,13-17H2,1-2H3,(H,28,34)
InChIKeyZBLHUNOFSYOACZ-UHFFFAOYSA-N
MW475.59 g/mol
LogP3.58
Rot. Bonds9

About 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide (PubChem CID 3191663) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide
PubChem CID3191663
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)C2CC2)cc1
InChIInChI=1S/C27H33N5O3/c1-18(2)19-9-11-20(12-10-19)26(27(34)28-16-22-6-5-15-35-22)32(21-13-14-21)25(33)17-31-24-8-4-3-7-23(24)29-30-31/h3-4,7-12,18,21-22,26H,5-6,13-17H2,1-2H3,(H,28,34)
InChIKeyZBLHUNOFSYOACZ-UHFFFAOYSA-N
XLogP3.58
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclopentylamino]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylacetamide
CID 25312169
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide
CID 25313534
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide
CID 25312145
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 25312270
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-propan-2-ylanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide
CID 25313343
2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide
CID 3191662
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-[[(2R)-oxolan-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 98098073
2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide
CID 3191659
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide
CID 98098730
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide
CID 98098729
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(furan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide
CID 1465793
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-propan-2-ylanilino)-2-(1-methylpyrrol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 25312356

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide (CID 3191663) is 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)C2CC2)cc1.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide?
The InChIKey is ZBLHUNOFSYOACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-18(2)19-9-11-20(12-10-19)26(27(34)28-16-22-6-5-15-35-22)32(21-13-14-21)25(33)17-31-24-8-4-3-7-23(24)29-30-31/h3-4,7-12,18,21-22,26H,5-6,13-17H2,1-2H3,(H,28,34).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide has a molecular weight of 475.59 g/mol, XLogP of 3.58, 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]-cyclopropylamino]-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 3191663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).