(2S)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-chlorophenyl)-N-(2-methylbutan-2-yl)acetamide

C29H30ClN5O3 — CID 98103307

About (2S)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-chlorophenyl)-N-(2-methylbutan-2-yl)acetamide

(2S)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-chlorophenyl)-N-(2-methylbutan-2-yl)acetamide (PubChem CID 98103307) has the molecular formula C29H30ClN5O3 and a molecular weight of 532.04 g/mol. Its IUPAC name is (2S)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-chlorophenyl)-N-(2-methylbutan-2-yl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-chlorophenyl)-N-(2-methylbutan-2-yl)acetamide
• PubChem CID: 98103307
• Molecular Formula: C29H30ClN5O3
• Molecular Weight: 532.04 g/mol
• Exact Mass: 531.20
• IUPAC Name: (2S)-2-(3-acetyl-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)c1cccc(C(C)=O)c1
• InChI: InChI=1S/C29H30ClN5O3/c1-5-29(3,4)31-28(38)27(22-13-6-7-14-23(22)30)35(21-12-10-11-20(17-21)19(2)36)26(37)18-34-25-16-9-8-15-24(25)32-33-34/h6-17,27H,5,18H2,1-4H3,(H,31,38)/t27-/m0/s1
• InChIKey: JTMXGFVVUCYVOY-MHZLTWQESA-N
• XLogP: 5.37
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.04
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-chlorophenyl)-N-(2-methylbutan-2-yl)acetamide?

The IUPAC name of (2S)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-chlorophenyl)-N-(2-methylbutan-2-yl)acetamide (CID 98103307) is (2S)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-chlorophenyl)-N-(2-methylbutan-2-yl)acetamide.

What is the SMILES notation for (2S)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-chlorophenyl)-N-(2-methylbutan-2-yl)acetamide?

The canonical SMILES for (2S)-2-(3-acetyl-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)c1cccc(C(C)=O)c1.

What is the InChIKey of (2S)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-chlorophenyl)-N-(2-methylbutan-2-yl)acetamide?

The InChIKey is JTMXGFVVUCYVOY-MHZLTWQESA-N. The full InChI is InChI=1S/C29H30ClN5O3/c1-5-29(3,4)31-28(38)27(22-13-6-7-14-23(22)30)35(21-12-10-11-20(17-21)19(2)36)26(37)18-34-25-16-9-8-15-24(25)32-33-34/h6-17,27H,5,18H2,1-4H3,(H,31,38)/t27-/m0/s1.

What are the key properties of (2S)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-chlorophenyl)-N-(2-methylbutan-2-yl)acetamide?

(2S)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-chlorophenyl)-N-(2-methylbutan-2-yl)acetamide has a molecular weight of 532.04 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-chlorophenyl)-N-(2-methylbutan-2-yl)acetamide is sourced from PubChem (CID 98103307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).