(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethoxyanilino)-N-cyclopentyl-2-(2-fluorophenyl)acetamide

C29H30FN5O4 — CID 98102960

About (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethoxyanilino)-N-cyclopentyl-2-(2-fluorophenyl)acetamide

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethoxyanilino)-N-cyclopentyl-2-(2-fluorophenyl)acetamide (PubChem CID 98102960) has the molecular formula C29H30FN5O4 and a molecular weight of 531.59 g/mol. Its IUPAC name is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethoxyanilino)-N-cyclopentyl-2-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethoxyanilino)-N-cyclopentyl-2-(2-fluorophenyl)acetamide
• PubChem CID: 98102960
• Molecular Formula: C29H30FN5O4
• Molecular Weight: 531.59 g/mol
• Exact Mass: 531.23
• IUPAC Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethoxyanilino)-N-cyclopentyl-2-(2-fluorophenyl)acetamide
• SMILES: COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC2CCCC2)c2ccccc2F)c(OC)c1
• InChI: InChI=1S/C29H30FN5O4/c1-38-20-15-16-25(26(17-20)39-2)35(27(36)18-34-24-14-8-7-13-23(24)32-33-34)28(21-11-5-6-12-22(21)30)29(37)31-19-9-3-4-10-19/h5-8,11-17,19,28H,3-4,9-10,18H2,1-2H3,(H,31,37)/t28-/m0/s1
• InChIKey: MPIZWNXJMRSGBM-NDEPHWFRSA-N
• XLogP: 4.42
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.59
LogP ≤ 5	4.42
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]-2,4-dimethoxyanilino)-N-cyclopentyl-2-(2-fluorophenyl)acetamide?

The IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethoxyanilino)-N-cyclopentyl-2-(2-fluorophenyl)acetamide (CID 98102960) is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethoxyanilino)-N-cyclopentyl-2-(2-fluorophenyl)acetamide.

What is the SMILES notation for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethoxyanilino)-N-cyclopentyl-2-(2-fluorophenyl)acetamide?

The canonical SMILES for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethoxyanilino)-N-cyclopentyl-2-(2-fluorophenyl)acetamide is COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC2CCCC2)c2ccccc2F)c(OC)c1.

What is the InChIKey of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethoxyanilino)-N-cyclopentyl-2-(2-fluorophenyl)acetamide?

The InChIKey is MPIZWNXJMRSGBM-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H30FN5O4/c1-38-20-15-16-25(26(17-20)39-2)35(27(36)18-34-24-14-8-7-13-23(24)32-33-34)28(21-11-5-6-12-22(21)30)29(37)31-19-9-3-4-10-19/h5-8,11-17,19,28H,3-4,9-10,18H2,1-2H3,(H,31,37)/t28-/m0/s1.

What are the key properties of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethoxyanilino)-N-cyclopentyl-2-(2-fluorophenyl)acetamide?

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethoxyanilino)-N-cyclopentyl-2-(2-fluorophenyl)acetamide has a molecular weight of 531.59 g/mol, XLogP of 4.42, 9 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]-2,4-dimethoxyanilino)-N-cyclopentyl-2-(2-fluorophenyl)acetamide is sourced from PubChem (CID 98102960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).