(2R)-N-tert-butyl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(1-methylbenzotriazol-5-yl)acetamide

C30H38N6O3 — CID 57439118

About (2R)-N-tert-butyl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(1-methylbenzotriazol-5-yl)acetamide

(2R)-N-tert-butyl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(1-methylbenzotriazol-5-yl)acetamide (PubChem CID 57439118) has the molecular formula C30H38N6O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(1-methylbenzotriazol-5-yl)acetamide.

Molecular Properties

• Compound Name: (2R)-N-tert-butyl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(1-methylbenzotriazol-5-yl)acetamide
• PubChem CID: 57439118
• Molecular Formula: C30H38N6O3
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.30
• IUPAC Name: (2R)-N-tert-butyl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(1-methylbenzotriazol-5-yl)acetamide
• SMILES: CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)(C)C)c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C30H38N6O3/c1-17(2)13-24-27(37)31-25(21-14-18-9-7-8-10-19(18)15-21)29(39)36(24)26(28(38)32-30(3,4)5)20-11-12-23-22(16-20)33-34-35(23)6/h7-12,16-17,21,24-26H,13-15H2,1-6H3,(H,31,37)(H,32,38)/t24-,25-,26-/m1/s1
• InChIKey: XKKRILZOGGSBRO-TWJOJJKGSA-N
• XLogP: 3.08
• TPSA: 109.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(1-methylbenzotriazol-5-yl)acetamide?

The IUPAC name of (2R)-N-tert-butyl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(1-methylbenzotriazol-5-yl)acetamide (CID 57439118) is (2R)-N-tert-butyl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(1-methylbenzotriazol-5-yl)acetamide.

What is the SMILES notation for (2R)-N-tert-butyl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(1-methylbenzotriazol-5-yl)acetamide?

The canonical SMILES for (2R)-N-tert-butyl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(1-methylbenzotriazol-5-yl)acetamide is CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)(C)C)c1ccc2c(c1)nnn2C.

What is the InChIKey of (2R)-N-tert-butyl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(1-methylbenzotriazol-5-yl)acetamide?

The InChIKey is XKKRILZOGGSBRO-TWJOJJKGSA-N. The full InChI is InChI=1S/C30H38N6O3/c1-17(2)13-24-27(37)31-25(21-14-18-9-7-8-10-19(18)15-21)29(39)36(24)26(28(38)32-30(3,4)5)20-11-12-23-22(16-20)33-34-35(23)6/h7-12,16-17,21,24-26H,13-15H2,1-6H3,(H,31,37)(H,32,38)/t24-,25-,26-/m1/s1.

What are the key properties of (2R)-N-tert-butyl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(1-methylbenzotriazol-5-yl)acetamide?

(2R)-N-tert-butyl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(1-methylbenzotriazol-5-yl)acetamide has a molecular weight of 530.67 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-tert-butyl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(1-methylbenzotriazol-5-yl)acetamide is sourced from PubChem (CID 57439118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).