(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)-2-phenylacetamide

C28H30FN5O2 — CID 25456178

IUPAC(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)-2-phenylacetamide
SMILESCC(C)CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C28H30FN5O2/c1-20(2)16-17-30-28(36)27(22-8-4-3-5-9-22)33(18-21-12-14-23(29)15-13-21)26(35)19-34-25-11-7-6-10-24(25)31-32-34/h3-15,20,27H,16-19H2,1-2H3,(H,30,36)/t27-/m1/s1
InChIKeyWYDWUPUSCQLGSW-HHHXNRCGSA-N
MW487.58 g/mol
LogP4.50
Rot. Bonds10

About (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)-2-phenylacetamide

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)-2-phenylacetamide (PubChem CID 25456178) has the molecular formula C28H30FN5O2 and a molecular weight of 487.58 g/mol. Its IUPAC name is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)-2-phenylacetamide
PubChem CID25456178
Molecular FormulaC28H30FN5O2
Molecular Weight487.58 g/mol
Exact Mass487.24
IUPAC Name(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)-2-phenylacetamide
SMILESCC(C)CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C28H30FN5O2/c1-20(2)16-17-30-28(36)27(22-8-4-3-5-9-22)33(18-21-12-14-23(29)15-13-21)26(35)19-34-25-11-7-6-10-24(25)31-32-34/h3-15,20,27H,16-19H2,1-2H3,(H,30,36)/t27-/m1/s1
InChIKeyWYDWUPUSCQLGSW-HHHXNRCGSA-N
XLogP4.50
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide
CID 98103070
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
CID 25455728
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
CID 25455730
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-2-phenylacetamide
CID 1463436
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
CID 25455867
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 1155747
(2R)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
CID 25455892
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylphenyl)ethyl]amino]-N-(3-methylbutyl)-2-phenylacetamide
CID 25456061
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-fluorophenyl)-N-(4-methoxyphenyl)acetamide
CID 4625190
2-[[2-(benzotriazol-1-yl)acetyl]-(3-methylbutyl)amino]-N-(2-methoxyethyl)-2-phenylacetamide
CID 3212031
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide
CID 3212066
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
CID 3195348

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)-2-phenylacetamide?
The IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)-2-phenylacetamide (CID 25456178) is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)-2-phenylacetamide.
What is the SMILES notation for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)-2-phenylacetamide?
The canonical SMILES for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)-2-phenylacetamide is CC(C)CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)-2-phenylacetamide?
The InChIKey is WYDWUPUSCQLGSW-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H30FN5O2/c1-20(2)16-17-30-28(36)27(22-8-4-3-5-9-22)33(18-21-12-14-23(29)15-13-21)26(35)19-34-25-11-7-6-10-24(25)31-32-34/h3-15,20,27H,16-19H2,1-2H3,(H,30,36)/t27-/m1/s1.
What are the key properties of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)-2-phenylacetamide?
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)-2-phenylacetamide has a molecular weight of 487.58 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)-2-phenylacetamide is sourced from PubChem (CID 25456178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).