(2S)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-chlorophenyl)-N-(2-methylbutan-2-yl)acetamide

C29H31ClN6O3 — CID 98103303

About (2S)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-chlorophenyl)-N-(2-methylbutan-2-yl)acetamide

(2S)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-chlorophenyl)-N-(2-methylbutan-2-yl)acetamide (PubChem CID 98103303) has the molecular formula C29H31ClN6O3 and a molecular weight of 547.06 g/mol. Its IUPAC name is (2S)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-chlorophenyl)-N-(2-methylbutan-2-yl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-chlorophenyl)-N-(2-methylbutan-2-yl)acetamide
• PubChem CID: 98103303
• Molecular Formula: C29H31ClN6O3
• Molecular Weight: 547.06 g/mol
• Exact Mass: 546.21
• IUPAC Name: (2S)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-chlorophenyl)-N-(2-methylbutan-2-yl)acetamide
• SMILES: CCC(C)(C)NC(=O)[C@H](c1ccccc1Cl)N(C(=O)Cn1nnc2ccccc21)c1ccc(NC(C)=O)cc1
• InChI: InChI=1S/C29H31ClN6O3/c1-5-29(3,4)32-28(39)27(22-10-6-7-11-23(22)30)36(21-16-14-20(15-17-21)31-19(2)37)26(38)18-35-25-13-9-8-12-24(25)33-34-35/h6-17,27H,5,18H2,1-4H3,(H,31,37)(H,32,39)/t27-/m0/s1
• InChIKey: KXHDRZNPDVGZEM-MHZLTWQESA-N
• XLogP: 5.12
• TPSA: 109.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.06
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-chlorophenyl)-N-(2-methylbutan-2-yl)acetamide (CID 98103303) is (2S)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-chlorophenyl)-N-(2-methylbutan-2-yl)acetamide.

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

The canonical SMILES for (2S)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-chlorophenyl)-N-(2-methylbutan-2-yl)acetamide is CCC(C)(C)NC(=O)[C@H](c1ccccc1Cl)N(C(=O)Cn1nnc2ccccc21)c1ccc(NC(C)=O)cc1.

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

The InChIKey is KXHDRZNPDVGZEM-MHZLTWQESA-N. The full InChI is InChI=1S/C29H31ClN6O3/c1-5-29(3,4)32-28(39)27(22-10-6-7-11-23(22)30)36(21-16-14-20(15-17-21)31-19(2)37)26(38)18-35-25-13-9-8-12-24(25)33-34-35/h6-17,27H,5,18H2,1-4H3,(H,31,37)(H,32,39)/t27-/m0/s1.

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

(2S)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-chlorophenyl)-N-(2-methylbutan-2-yl)acetamide has a molecular weight of 547.06 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-chlorophenyl)-N-(2-methylbutan-2-yl)acetamide is sourced from PubChem (CID 98103303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).