(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide

C28H26N6O3 — CID 1439985

IUPAC(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide
SMILESCc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccco2)c2cccnc2)cc1C
InChIInChI=1S/C28H26N6O3/c1-19-11-12-22(15-20(19)2)34(26(35)18-33-25-10-4-3-9-24(25)31-32-33)27(21-7-5-13-29-16-21)28(36)30-17-23-8-6-14-37-23/h3-16,27H,17-18H2,1-2H3,(H,30,36)/t27-/m1/s1
InChIKeyOYVDAVPNCINWFT-HHHXNRCGSA-N
MW494.56 g/mol
LogP4.13
Rot. Bonds8

About (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide (PubChem CID 1439985) has the molecular formula C28H26N6O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide.

Molecular Properties

Compound Name(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide
PubChem CID1439985
Molecular FormulaC28H26N6O3
Molecular Weight494.56 g/mol
Exact Mass494.21
IUPAC Name(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide
SMILESCc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccco2)c2cccnc2)cc1C
InChIInChI=1S/C28H26N6O3/c1-19-11-12-22(15-20(19)2)34(26(35)18-33-25-10-4-3-9-24(25)31-32-33)27(21-7-5-13-29-16-21)28(36)30-17-23-8-6-14-37-23/h3-16,27H,17-18H2,1-2H3,(H,30,36)/t27-/m1/s1
InChIKeyOYVDAVPNCINWFT-HHHXNRCGSA-N
XLogP4.13
TPSA106.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide 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-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide
CID 1439975
2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide
CID 3195962
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-(furan-2-ylmethyl)-2-(4-methylphenyl)acetamide
CID 1465820
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-(furan-2-yl)-N-(furan-2-ylmethyl)acetamide
CID 1439846
2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-phenylacetamide
CID 654038
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-(4-fluorophenyl)-N-(furan-2-ylmethyl)acetamide
CID 3206316
2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 3195322
2-[N-[2-(benzotriazol-1-yl)acetyl]-3-(trifluoromethyl)anilino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide
CID 3198503
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-(furan-2-ylmethyl)-2-(5-methylfuran-2-yl)acetamide
CID 3856753
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide
CID 3195960
2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide
CID 3198529
2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide
CID 3195951

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide?
The IUPAC name of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide (CID 1439985) is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide.
What is the SMILES notation for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide?
The canonical SMILES for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide is Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccco2)c2cccnc2)cc1C.
What is the InChIKey of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide?
The InChIKey is OYVDAVPNCINWFT-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H26N6O3/c1-19-11-12-22(15-20(19)2)34(26(35)18-33-25-10-4-3-9-24(25)31-32-33)27(21-7-5-13-29-16-21)28(36)30-17-23-8-6-14-37-23/h3-16,27H,17-18H2,1-2H3,(H,30,36)/t27-/m1/s1.
What are the key properties of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide?
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide has a molecular weight of 494.56 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide is sourced from PubChem (CID 1439985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).