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

C28H28FN5O3 — CID 25312067

IUPAC(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide
SMILESO=C(NC[C@@H]1CCCO1)[C@@H](c1ccccc1)N(Cc1ccccc1F)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C28H28FN5O3/c29-23-13-5-4-11-21(23)18-33(26(35)19-34-25-15-7-6-14-24(25)31-32-34)27(20-9-2-1-3-10-20)28(36)30-17-22-12-8-16-37-22/h1-7,9-11,13-15,22,27H,8,12,16-19H2,(H,30,36)/t22-,27+/m0/s1
InChIKeyYFNOCLYEZVYMIA-WXVAWEFUSA-N
MW501.56 g/mol
LogP3.64
Rot. Bonds9

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

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide (PubChem CID 25312067) 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]-[(2-fluorophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide
PubChem CID25312067
Molecular FormulaC28H28FN5O3
Molecular Weight501.56 g/mol
Exact Mass501.22
IUPAC Name(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide
SMILESO=C(NC[C@@H]1CCCO1)[C@@H](c1ccccc1)N(Cc1ccccc1F)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C28H28FN5O3/c29-23-13-5-4-11-21(23)18-33(26(35)19-34-25-15-7-6-14-24(25)31-32-34)27(20-9-2-1-3-10-20)28(36)30-17-22-12-8-16-37-22/h1-7,9-11,13-15,22,27H,8,12,16-19H2,(H,30,36)/t22-,27+/m0/s1
InChIKeyYFNOCLYEZVYMIA-WXVAWEFUSA-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

Analyze (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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]-cyclopentylamino]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylacetamide
CID 25312169
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 3191623
(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
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 98098293
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98098505
(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-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 98098855
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-2-phenylacetamide
CID 40819241
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(2-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 3191746

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide?
The IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide (CID 25312067) is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide.
What is the SMILES notation for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide?
The canonical SMILES for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide is O=C(NC[C@@H]1CCCO1)[C@@H](c1ccccc1)N(Cc1ccccc1F)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide?
The InChIKey is YFNOCLYEZVYMIA-WXVAWEFUSA-N. The full InChI is InChI=1S/C28H28FN5O3/c29-23-13-5-4-11-21(23)18-33(26(35)19-34-25-15-7-6-14-24(25)31-32-34)27(20-9-2-1-3-10-20)28(36)30-17-22-12-8-16-37-22/h1-7,9-11,13-15,22,27H,8,12,16-19H2,(H,30,36)/t22-,27+/m0/s1.
What are the key properties of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide?
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]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]-[(2-fluorophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide is sourced from PubChem (CID 25312067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).