(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide

C30H28N6O4 — CID 1152963

About (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide (PubChem CID 1152963) has the molecular formula C30H28N6O4 and a molecular weight of 536.59 g/mol. Its IUPAC name is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide
• PubChem CID: 1152963
• Molecular Formula: C30H28N6O4
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.22
• IUPAC Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide
• SMILES: O=C(NC1CCCC1)[C@H](c1ccc(O)c(O)c1)N(C(=O)Cn1nnc2ccccc21)c1cnc2ccccc2c1
• InChI: InChI=1S/C30H28N6O4/c37-26-14-13-20(16-27(26)38)29(30(40)32-21-8-2-3-9-21)36(22-15-19-7-1-4-10-23(19)31-17-22)28(39)18-35-25-12-6-5-11-24(25)33-34-35/h1,4-7,10-17,21,29,37-38H,2-3,8-9,18H2,(H,32,40)/t29-/m0/s1
• InChIKey: SDXHNQYAENTLER-LJAQVGFWSA-N
• XLogP: 4.22
• TPSA: 133.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide?

The IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide (CID 1152963) is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide.

What is the SMILES notation for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide?

The canonical SMILES for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide is O=C(NC1CCCC1)[C@H](c1ccc(O)c(O)c1)N(C(=O)Cn1nnc2ccccc21)c1cnc2ccccc2c1.

What is the InChIKey of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide?

The InChIKey is SDXHNQYAENTLER-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H28N6O4/c37-26-14-13-20(16-27(26)38)29(30(40)32-21-8-2-3-9-21)36(22-15-19-7-1-4-10-23(19)31-17-22)28(39)18-35-25-12-6-5-11-24(25)33-34-35/h1,4-7,10-17,21,29,37-38H,2-3,8-9,18H2,(H,32,40)/t29-/m0/s1.

What are the key properties of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide?

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide has a molecular weight of 536.59 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide is sourced from PubChem (CID 1152963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).