(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide

C29H32FN5O4 — CID 98101176

About (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide (PubChem CID 98101176) has the molecular formula C29H32FN5O4 and a molecular weight of 533.60 g/mol. Its IUPAC name is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
• PubChem CID: 98101176
• Molecular Formula: C29H32FN5O4
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.24
• IUPAC Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
• SMILES: CCC(C)(C)NC(=O)[C@H](c1ccc(OC)c(OC)c1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1
• InChI: InChI=1S/C29H32FN5O4/c1-6-29(2,3)31-28(37)27(19-14-15-24(38-4)25(16-19)39-5)35(21-11-9-10-20(30)17-21)26(36)18-34-23-13-8-7-12-22(23)32-33-34/h7-17,27H,6,18H2,1-5H3,(H,31,37)/t27-/m0/s1
• InChIKey: IYGVQWNDWNAUOK-MHZLTWQESA-N
• XLogP: 4.67
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	4.67
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-fluoroanilino)-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide?

The IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide (CID 98101176) is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide.

What is the SMILES notation for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide?

The canonical SMILES for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide is CCC(C)(C)NC(=O)[C@H](c1ccc(OC)c(OC)c1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1.

What is the InChIKey of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide?

The InChIKey is IYGVQWNDWNAUOK-MHZLTWQESA-N. The full InChI is InChI=1S/C29H32FN5O4/c1-6-29(2,3)31-28(37)27(19-14-15-24(38-4)25(16-19)39-5)35(21-11-9-10-20(30)17-21)26(36)18-34-23-13-8-7-12-22(23)32-33-34/h7-17,27H,6,18H2,1-5H3,(H,31,37)/t27-/m0/s1.

What are the key properties of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide?

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide has a molecular weight of 533.60 g/mol, XLogP of 4.67, 10 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-fluoroanilino)-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide is sourced from PubChem (CID 98101176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).