(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-2-phenylacetamide

C28H28FN5O3 — CID 40819241

IUPAC(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-2-phenylacetamide
SMILESO=C(NCc1ccc(F)cc1)[C@@H](c1ccccc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C28H28FN5O3/c29-22-14-12-20(13-15-22)17-30-28(36)27(21-7-2-1-3-8-21)33(18-23-9-6-16-37-23)26(35)19-34-25-11-5-4-10-24(25)31-32-34/h1-5,7-8,10-15,23,27H,6,9,16-19H2,(H,30,36)/t23-,27-/m1/s1
InChIKeyXFBHYCPLYBMPEN-YIXXDRMTSA-N
MW501.56 g/mol
LogP3.64
Rot. Bonds9

About (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-2-phenylacetamide

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-2-phenylacetamide (PubChem CID 40819241) has the molecular formula C28H28FN5O3 and a molecular weight of 501.56 g/mol. Its IUPAC name is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-2-phenylacetamide
PubChem CID40819241
Molecular FormulaC28H28FN5O3
Molecular Weight501.56 g/mol
Exact Mass501.22
IUPAC Name(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-2-phenylacetamide
SMILESO=C(NCc1ccc(F)cc1)[C@@H](c1ccccc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C28H28FN5O3/c29-22-14-12-20(13-15-22)17-30-28(36)27(21-7-2-1-3-8-21)33(18-23-9-6-16-37-23)26(35)19-34-25-11-5-4-10-24(25)31-32-34/h1-5,7-8,10-15,23,27H,6,9,16-19H2,(H,30,36)/t23-,27-/m1/s1
InChIKeyXFBHYCPLYBMPEN-YIXXDRMTSA-N
XLogP3.64
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-N-benzyl-2-(2-fluorophenyl)acetamide
CID 3197742
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-[(4-fluorophenyl)methyl]-2-phenylacetamide
CID 1463432
(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]-[(4-fluorophenyl)methyl]amino]-2-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98098505
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-2-phenylacetamide
CID 1463436
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide
CID 25312067
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98098632
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-ethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 98098202
(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-fluorophenyl)methyl]amino]-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 98098855
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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-2-phenylacetamide?
The IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-2-phenylacetamide (CID 40819241) is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-2-phenylacetamide.
What is the SMILES notation for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-2-phenylacetamide?
The canonical SMILES for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-2-phenylacetamide is O=C(NCc1ccc(F)cc1)[C@@H](c1ccccc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-2-phenylacetamide?
The InChIKey is XFBHYCPLYBMPEN-YIXXDRMTSA-N. The full InChI is InChI=1S/C28H28FN5O3/c29-22-14-12-20(13-15-22)17-30-28(36)27(21-7-2-1-3-8-21)33(18-23-9-6-16-37-23)26(35)19-34-25-11-5-4-10-24(25)31-32-34/h1-5,7-8,10-15,23,27H,6,9,16-19H2,(H,30,36)/t23-,27-/m1/s1.
What are the key properties of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-2-phenylacetamide?
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-2-phenylacetamide has a molecular weight of 501.56 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-2-phenylacetamide is sourced from PubChem (CID 40819241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).