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

C30H34FN5O4 — CID 98103070

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

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide (PubChem CID 98103070) has the molecular formula C30H34FN5O4 and a molecular weight of 547.63 g/mol. Its IUPAC name is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide
• PubChem CID: 98103070
• Molecular Formula: C30H34FN5O4
• Molecular Weight: 547.63 g/mol
• Exact Mass: 547.26
• IUPAC Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide
• SMILES: COc1ccc([C@H](C(=O)NCCC(C)C)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)cc1OC
• InChI: InChI=1S/C30H34FN5O4/c1-20(2)15-16-32-30(38)29(22-11-14-26(39-3)27(17-22)40-4)35(18-21-9-12-23(31)13-10-21)28(37)19-36-25-8-6-5-7-24(25)33-34-36/h5-14,17,20,29H,15-16,18-19H2,1-4H3,(H,32,38)/t29-/m1/s1
• InChIKey: FMEPYJJKMQJAPG-GDLZYMKVSA-N
• XLogP: 4.52
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.63
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide?

The IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide (CID 98103070) is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide.

What is the SMILES notation for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide?

The canonical SMILES for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide is COc1ccc([C@H](C(=O)NCCC(C)C)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)cc1OC.

What is the InChIKey of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide?

The InChIKey is FMEPYJJKMQJAPG-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H34FN5O4/c1-20(2)15-16-32-30(38)29(22-11-14-26(39-3)27(17-22)40-4)35(18-21-9-12-23(31)13-10-21)28(37)19-36-25-8-6-5-7-24(25)33-34-36/h5-14,17,20,29H,15-16,18-19H2,1-4H3,(H,32,38)/t29-/m1/s1.

What are the key properties of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide?

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide has a molecular weight of 547.63 g/mol, XLogP of 4.52, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 98103070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).