3-[5-(2-cyclopropyl-3-methyl-4,5-dihydroimidazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[5-(1-hydroxy-2-methylpropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide

C29H39N7O5S — CID 71195036

About 3-[5-(2-cyclopropyl-3-methyl-4,5-dihydroimidazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[5-(1-hydroxy-2-methylpropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide

3-[5-(2-cyclopropyl-3-methyl-4,5-dihydroimidazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[5-(1-hydroxy-2-methylpropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide (PubChem CID 71195036) has the molecular formula C29H39N7O5S and a molecular weight of 597.74 g/mol. Its IUPAC name is 3-[5-(2-cyclopropyl-3-methyl-4,5-dihydroimidazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[5-(1-hydroxy-2-methylpropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[5-(2-cyclopropyl-3-methyl-4,5-dihydroimidazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[5-(1-hydroxy-2-methylpropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
• PubChem CID: 71195036
• Molecular Formula: C29H39N7O5S
• Molecular Weight: 597.74 g/mol
• Exact Mass: 597.27
• IUPAC Name: 3-[5-(2-cyclopropyl-3-methyl-4,5-dihydroimidazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[5-(1-hydroxy-2-methylpropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
• SMILES: COc1c(NC(=O)c2ccc(C)c(N3C=C(C4CN=C(C5CC5)N4C)NN3)c2)cc(C(C)(C)CO)cc1NS(C)(=O)=O
• InChI: InChI=1S/C29H39N7O5S/c1-17-7-8-19(11-24(17)36-15-23(32-34-36)25-14-30-27(35(25)4)18-9-10-18)28(38)31-21-12-20(29(2,3)16-37)13-22(26(21)41-5)33-42(6,39)40/h7-8,11-13,15,18,25,32-34,37H,9-10,14,16H2,1-6H3,(H,31,38)
• InChIKey: DYRBOAKXCYTGLV-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 147.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.74
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-cyclopropyl-3-methyl-4,5-dihydroimidazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[5-(1-hydroxy-2-methylpropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide?

The IUPAC name of 3-[5-(2-cyclopropyl-3-methyl-4,5-dihydroimidazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[5-(1-hydroxy-2-methylpropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide (CID 71195036) is 3-[5-(2-cyclopropyl-3-methyl-4,5-dihydroimidazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[5-(1-hydroxy-2-methylpropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide.

What is the SMILES notation for 3-[5-(2-cyclopropyl-3-methyl-4,5-dihydroimidazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[5-(1-hydroxy-2-methylpropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide?

The canonical SMILES for 3-[5-(2-cyclopropyl-3-methyl-4,5-dihydroimidazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[5-(1-hydroxy-2-methylpropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide is COc1c(NC(=O)c2ccc(C)c(N3C=C(C4CN=C(C5CC5)N4C)NN3)c2)cc(C(C)(C)CO)cc1NS(C)(=O)=O.

What is the InChIKey of 3-[5-(2-cyclopropyl-3-methyl-4,5-dihydroimidazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[5-(1-hydroxy-2-methylpropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide?

The InChIKey is DYRBOAKXCYTGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7O5S/c1-17-7-8-19(11-24(17)36-15-23(32-34-36)25-14-30-27(35(25)4)18-9-10-18)28(38)31-21-12-20(29(2,3)16-37)13-22(26(21)41-5)33-42(6,39)40/h7-8,11-13,15,18,25,32-34,37H,9-10,14,16H2,1-6H3,(H,31,38).

What are the key properties of 3-[5-(2-cyclopropyl-3-methyl-4,5-dihydroimidazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[5-(1-hydroxy-2-methylpropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide?

3-[5-(2-cyclopropyl-3-methyl-4,5-dihydroimidazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[5-(1-hydroxy-2-methylpropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide has a molecular weight of 597.74 g/mol, XLogP of 2.69, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2-cyclopropyl-3-methyl-4,5-dihydroimidazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[5-(1-hydroxy-2-methylpropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide is sourced from PubChem (CID 71195036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).