(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethoxyanilino)-N-cyclopentyl-2-(3-methoxyphenyl)acetamide

C30H33N5O5 — CID 98102810

About (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethoxyanilino)-N-cyclopentyl-2-(3-methoxyphenyl)acetamide

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethoxyanilino)-N-cyclopentyl-2-(3-methoxyphenyl)acetamide (PubChem CID 98102810) has the molecular formula C30H33N5O5 and a molecular weight of 543.62 g/mol. Its IUPAC name is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethoxyanilino)-N-cyclopentyl-2-(3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethoxyanilino)-N-cyclopentyl-2-(3-methoxyphenyl)acetamide
• PubChem CID: 98102810
• Molecular Formula: C30H33N5O5
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.25
• IUPAC Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethoxyanilino)-N-cyclopentyl-2-(3-methoxyphenyl)acetamide
• SMILES: COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cn2nnc3ccccc32)c2cc(OC)ccc2OC)c1
• InChI: InChI=1S/C30H33N5O5/c1-38-22-12-8-9-20(17-22)29(30(37)31-21-10-4-5-11-21)35(26-18-23(39-2)15-16-27(26)40-3)28(36)19-34-25-14-7-6-13-24(25)32-33-34/h6-9,12-18,21,29H,4-5,10-11,19H2,1-3H3,(H,31,37)/t29-/m0/s1
• InChIKey: GLRDUUGYDOHYLZ-LJAQVGFWSA-N
• XLogP: 4.29
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethoxyanilino)-N-cyclopentyl-2-(3-methoxyphenyl)acetamide?

The IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethoxyanilino)-N-cyclopentyl-2-(3-methoxyphenyl)acetamide (CID 98102810) is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethoxyanilino)-N-cyclopentyl-2-(3-methoxyphenyl)acetamide.

What is the SMILES notation for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethoxyanilino)-N-cyclopentyl-2-(3-methoxyphenyl)acetamide?

The canonical SMILES for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethoxyanilino)-N-cyclopentyl-2-(3-methoxyphenyl)acetamide is COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cn2nnc3ccccc32)c2cc(OC)ccc2OC)c1.

What is the InChIKey of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethoxyanilino)-N-cyclopentyl-2-(3-methoxyphenyl)acetamide?

The InChIKey is GLRDUUGYDOHYLZ-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H33N5O5/c1-38-22-12-8-9-20(17-22)29(30(37)31-21-10-4-5-11-21)35(26-18-23(39-2)15-16-27(26)40-3)28(36)19-34-25-14-7-6-13-24(25)32-33-34/h6-9,12-18,21,29H,4-5,10-11,19H2,1-3H3,(H,31,37)/t29-/m0/s1.

What are the key properties of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethoxyanilino)-N-cyclopentyl-2-(3-methoxyphenyl)acetamide?

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethoxyanilino)-N-cyclopentyl-2-(3-methoxyphenyl)acetamide has a molecular weight of 543.62 g/mol, XLogP of 4.29, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethoxyanilino)-N-cyclopentyl-2-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 98102810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).