(2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-3-yl)acetamide

C28H33N7O3 — CID 73352633

About (2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-3-yl)acetamide

(2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-3-yl)acetamide (PubChem CID 73352633) has the molecular formula C28H33N7O3 and a molecular weight of 515.62 g/mol. Its IUPAC name is (2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-3-yl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-3-yl)acetamide
• PubChem CID: 73352633
• Molecular Formula: C28H33N7O3
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.26
• IUPAC Name: (2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-3-yl)acetamide
• SMILES: CCC(C)(C)NC(=O)[C@@H](c1ccn(C)c1)N(C(=O)Cn1nnc2ccccc21)c1ccc(NC(C)=O)cc1
• InChI: InChI=1S/C28H33N7O3/c1-6-28(3,4)30-27(38)26(20-15-16-33(5)17-20)35(22-13-11-21(12-14-22)29-19(2)36)25(37)18-34-24-10-8-7-9-23(24)31-32-34/h7-17,26H,6,18H2,1-5H3,(H,29,36)(H,30,38)/t26-/m1/s1
• InChIKey: DSWIUPQAVIEPFY-AREMUKBSSA-N
• XLogP: 3.81
• TPSA: 114.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-3-yl)acetamide?

The IUPAC name of (2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-3-yl)acetamide (CID 73352633) is (2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-3-yl)acetamide.

What is the SMILES notation for (2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-3-yl)acetamide?

The canonical SMILES for (2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-3-yl)acetamide is CCC(C)(C)NC(=O)[C@@H](c1ccn(C)c1)N(C(=O)Cn1nnc2ccccc21)c1ccc(NC(C)=O)cc1.

What is the InChIKey of (2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-3-yl)acetamide?

The InChIKey is DSWIUPQAVIEPFY-AREMUKBSSA-N. The full InChI is InChI=1S/C28H33N7O3/c1-6-28(3,4)30-27(38)26(20-15-16-33(5)17-20)35(22-13-11-21(12-14-22)29-19(2)36)25(37)18-34-24-10-8-7-9-23(24)31-32-34/h7-17,26H,6,18H2,1-5H3,(H,29,36)(H,30,38)/t26-/m1/s1.

What are the key properties of (2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-3-yl)acetamide?

(2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-3-yl)acetamide has a molecular weight of 515.62 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-3-yl)acetamide is sourced from PubChem (CID 73352633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).