(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide

C28H26N6O3 — CID 1439975

About (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide (PubChem CID 1439975) has the molecular formula C28H26N6O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide.

Molecular Properties

• Compound Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide
• PubChem CID: 1439975
• Molecular Formula: C28H26N6O3
• Molecular Weight: 494.56 g/mol
• Exact Mass: 494.21
• IUPAC Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide
• SMILES: Cc1cc(C)cc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccco2)c2cccnc2)c1
• InChI: InChI=1S/C28H26N6O3/c1-19-13-20(2)15-22(14-19)34(26(35)18-33-25-10-4-3-9-24(25)31-32-33)27(21-7-5-11-29-16-21)28(36)30-17-23-8-6-12-37-23/h3-16,27H,17-18H2,1-2H3,(H,30,36)/t27-/m0/s1
• InChIKey: WNFMSYQLVZZUPX-MHZLTWQESA-N
• XLogP: 4.13
• TPSA: 106.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.56
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide?

The IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide (CID 1439975) is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide.

What is the SMILES notation for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide?

The canonical SMILES for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide is Cc1cc(C)cc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccco2)c2cccnc2)c1.

What is the InChIKey of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide?

The InChIKey is WNFMSYQLVZZUPX-MHZLTWQESA-N. The full InChI is InChI=1S/C28H26N6O3/c1-19-13-20(2)15-22(14-19)34(26(35)18-33-25-10-4-3-9-24(25)31-32-33)27(21-7-5-11-29-16-21)28(36)30-17-23-8-6-12-37-23/h3-16,27H,17-18H2,1-2H3,(H,30,36)/t27-/m0/s1.

What are the key properties of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide?

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-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 (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide is sourced from PubChem (CID 1439975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).