(2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]anilino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide

C34H40N6O7S — CID 99662985

About (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]anilino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide

(2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]anilino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide (PubChem CID 99662985) has the molecular formula C34H40N6O7S and a molecular weight of 676.80 g/mol. Its IUPAC name is (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]anilino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]anilino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide
• PubChem CID: 99662985
• Molecular Formula: C34H40N6O7S
• Molecular Weight: 676.80 g/mol
• Exact Mass: 676.27
• IUPAC Name: (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]anilino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide
• SMILES: COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)cc1O
• InChI: InChI=1S/C34H40N6O7S/c1-46-31-18-13-23(20-30(31)41)33(34(43)36-24-8-3-2-4-9-24)40(32(42)22-39-29-12-6-5-11-28(29)37-38-39)25-14-16-27(17-15-25)48(44,45)35-21-26-10-7-19-47-26/h5-6,11-18,20,24,26,33,35,41H,2-4,7-10,19,21-22H2,1H3,(H,36,43)/t26-,33-/m1/s1
• InChIKey: DNISARRUYKAXRB-UTONBFNKSA-N
• XLogP: 3.83
• TPSA: 164.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.80
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]anilino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide?

The IUPAC name of (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]anilino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide (CID 99662985) is (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]anilino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide.

What is the SMILES notation for (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]anilino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide?

The canonical SMILES for (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]anilino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide is COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)cc1O.

What is the InChIKey of (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]anilino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide?

The InChIKey is DNISARRUYKAXRB-UTONBFNKSA-N. The full InChI is InChI=1S/C34H40N6O7S/c1-46-31-18-13-23(20-30(31)41)33(34(43)36-24-8-3-2-4-9-24)40(32(42)22-39-29-12-6-5-11-28(29)37-38-39)25-14-16-27(17-15-25)48(44,45)35-21-26-10-7-19-47-26/h5-6,11-18,20,24,26,33,35,41H,2-4,7-10,19,21-22H2,1H3,(H,36,43)/t26-,33-/m1/s1.

What are the key properties of (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]anilino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide?

(2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]anilino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide has a molecular weight of 676.80 g/mol, XLogP of 3.83, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]anilino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide is sourced from PubChem (CID 99662985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).