(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethylanilino)-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide

C29H31N5O4 — CID 1153056

About (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethylanilino)-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethylanilino)-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide (PubChem CID 1153056) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethylanilino)-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethylanilino)-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide
• PubChem CID: 1153056
• Molecular Formula: C29H31N5O4
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.24
• IUPAC Name: (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethylanilino)-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide
• SMILES: Cc1cc(C)cc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC2CCCC2)c2ccc(O)c(O)c2)c1
• InChI: InChI=1S/C29H31N5O4/c1-18-13-19(2)15-22(14-18)34(27(37)17-33-24-10-6-5-9-23(24)31-32-33)28(20-11-12-25(35)26(36)16-20)29(38)30-21-7-3-4-8-21/h5-6,9-16,21,28,35-36H,3-4,7-8,17H2,1-2H3,(H,30,38)/t28-/m1/s1
• InChIKey: YCDCWNIEBAGVLH-MUUNZHRXSA-N
• XLogP: 4.29
• TPSA: 120.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethylanilino)-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide?

The IUPAC name of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethylanilino)-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide (CID 1153056) is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethylanilino)-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide.

What is the SMILES notation for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethylanilino)-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide?

The canonical SMILES for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethylanilino)-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide is Cc1cc(C)cc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC2CCCC2)c2ccc(O)c(O)c2)c1.

What is the InChIKey of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethylanilino)-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide?

The InChIKey is YCDCWNIEBAGVLH-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-18-13-19(2)15-22(14-18)34(27(37)17-33-24-10-6-5-9-23(24)31-32-33)28(20-11-12-25(35)26(36)16-20)29(38)30-21-7-3-4-8-21/h5-6,9-16,21,28,35-36H,3-4,7-8,17H2,1-2H3,(H,30,38)/t28-/m1/s1.

What are the key properties of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethylanilino)-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide?

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethylanilino)-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide has a molecular weight of 513.60 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethylanilino)-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide is sourced from PubChem (CID 1153056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).