(2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2R)-2-methylpiperidin-1-yl]sulfonylanilino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide

C33H42N8O4S — CID 124766037

About (2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2R)-2-methylpiperidin-1-yl]sulfonylanilino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide

(2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2R)-2-methylpiperidin-1-yl]sulfonylanilino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide (PubChem CID 124766037) has the molecular formula C33H42N8O4S and a molecular weight of 646.82 g/mol. Its IUPAC name is (2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2R)-2-methylpiperidin-1-yl]sulfonylanilino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2R)-2-methylpiperidin-1-yl]sulfonylanilino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide
• PubChem CID: 124766037
• Molecular Formula: C33H42N8O4S
• Molecular Weight: 646.82 g/mol
• Exact Mass: 646.30
• IUPAC Name: (2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2R)-2-methylpiperidin-1-yl]sulfonylanilino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide
• SMILES: Cc1nn(C)cc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)Cn1nnc2ccccc21)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1
• InChI: InChI=1S/C33H42N8O4S/c1-23-11-9-10-20-40(23)46(44,45)27-18-16-26(17-19-27)41(31(42)22-39-30-15-8-7-14-29(30)35-37-39)32(28-21-38(3)36-24(28)2)33(43)34-25-12-5-4-6-13-25/h7-8,14-19,21,23,25,32H,4-6,9-13,20,22H2,1-3H3,(H,34,43)/t23-,32+/m1/s1
• InChIKey: RCBTXNAXKGVOPZ-HEIROHQZSA-N
• XLogP: 4.26
• TPSA: 135.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.82
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2R)-2-methylpiperidin-1-yl]sulfonylanilino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide?

The IUPAC name of (2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2R)-2-methylpiperidin-1-yl]sulfonylanilino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide (CID 124766037) is (2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2R)-2-methylpiperidin-1-yl]sulfonylanilino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide.

What is the SMILES notation for (2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2R)-2-methylpiperidin-1-yl]sulfonylanilino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide?

The canonical SMILES for (2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2R)-2-methylpiperidin-1-yl]sulfonylanilino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide is Cc1nn(C)cc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)Cn1nnc2ccccc21)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1.

What is the InChIKey of (2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2R)-2-methylpiperidin-1-yl]sulfonylanilino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide?

The InChIKey is RCBTXNAXKGVOPZ-HEIROHQZSA-N. The full InChI is InChI=1S/C33H42N8O4S/c1-23-11-9-10-20-40(23)46(44,45)27-18-16-26(17-19-27)41(31(42)22-39-30-15-8-7-14-29(30)35-37-39)32(28-21-38(3)36-24(28)2)33(43)34-25-12-5-4-6-13-25/h7-8,14-19,21,23,25,32H,4-6,9-13,20,22H2,1-3H3,(H,34,43)/t23-,32+/m1/s1.

What are the key properties of (2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2R)-2-methylpiperidin-1-yl]sulfonylanilino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide?

(2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2R)-2-methylpiperidin-1-yl]sulfonylanilino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide has a molecular weight of 646.82 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2R)-2-methylpiperidin-1-yl]sulfonylanilino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide is sourced from PubChem (CID 124766037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).