(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-2-phenylacetamide

C28H24FN5O3 — CID 1463436

IUPAC(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-2-phenylacetamide
SMILESO=C(NCc1ccc(F)cc1)[C@H](c1ccccc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C28H24FN5O3/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/h1-16,27H,17-19H2,(H,30,36)/t27-/m0/s1
InChIKeyBWROMNNNALKODO-MHZLTWQESA-N
MW497.53 g/mol
LogP4.25
Rot. Bonds9

About (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-2-phenylacetamide

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-2-phenylacetamide (PubChem CID 1463436) has the molecular formula C28H24FN5O3 and a molecular weight of 497.53 g/mol. Its IUPAC name is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-2-phenylacetamide
PubChem CID1463436
Molecular FormulaC28H24FN5O3
Molecular Weight497.53 g/mol
Exact Mass497.19
IUPAC Name(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-2-phenylacetamide
SMILESO=C(NCc1ccc(F)cc1)[C@H](c1ccccc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C28H24FN5O3/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/h1-16,27H,17-19H2,(H,30,36)/t27-/m0/s1
InChIKeyBWROMNNNALKODO-MHZLTWQESA-N
XLogP4.25
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(4-fluorophenyl)-2-phenylacetamide
CID 3202431
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(furan-2-yl)-N-(furan-2-ylmethyl)acetamide
CID 3206184
2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide
CID 3206245
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)-2-phenylacetamide
CID 25456178
2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-phenylacetamide
CID 654038
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-2-phenylacetamide
CID 40819241
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-[(4-fluorophenyl)methyl]-2-phenylacetamide
CID 1463432
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-thiophen-2-ylacetamide
CID 1439872
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-(4-fluorophenyl)-N-(furan-2-ylmethyl)acetamide
CID 3206316
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-propan-2-ylamino]-N-(furan-2-ylmethyl)-2-phenylacetamide
CID 1465835
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-benzyl-2-(2-fluorophenyl)acetamide
CID 1463512
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-[(4-fluorophenyl)methyl]-2-phenylacetamide
CID 3197065

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-2-phenylacetamide?
The IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-2-phenylacetamide (CID 1463436) is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-2-phenylacetamide?
The canonical SMILES for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-2-phenylacetamide is O=C(NCc1ccc(F)cc1)[C@H](c1ccccc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-2-phenylacetamide?
The InChIKey is BWROMNNNALKODO-MHZLTWQESA-N. The full InChI is InChI=1S/C28H24FN5O3/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/h1-16,27H,17-19H2,(H,30,36)/t27-/m0/s1.
What are the key properties of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-2-phenylacetamide?
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-2-phenylacetamide has a molecular weight of 497.53 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-2-phenylacetamide is sourced from PubChem (CID 1463436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).