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

C30H39N7O5S — CID 58861349

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

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-[2-[cyclopropyl(hydroxy)methyl]-3-methylimidazol-4-yl]-1,2-dihydrotriazol-3-yl]-4-methylbenzamide (PubChem CID 58861349) has the molecular formula C30H39N7O5S and a molecular weight of 609.75 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-[2-[cyclopropyl(hydroxy)methyl]-3-methylimidazol-4-yl]-1,2-dihydrotriazol-3-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-[2-[cyclopropyl(hydroxy)methyl]-3-methylimidazol-4-yl]-1,2-dihydrotriazol-3-yl]-4-methylbenzamide
• PubChem CID: 58861349
• Molecular Formula: C30H39N7O5S
• Molecular Weight: 609.75 g/mol
• Exact Mass: 609.27
• IUPAC Name: N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-[2-[cyclopropyl(hydroxy)methyl]-3-methylimidazol-4-yl]-1,2-dihydrotriazol-3-yl]-4-methylbenzamide
• SMILES: COc1c(NC(=O)c2ccc(C)c(N3C=C(c4cnc(C(O)C5CC5)n4C)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
• InChI: InChI=1S/C30H39N7O5S/c1-17-8-9-19(29(39)32-21-13-20(30(2,3)4)14-22(27(21)42-6)34-43(7,40)41)12-24(17)37-16-23(33-35-37)25-15-31-28(36(25)5)26(38)18-10-11-18/h8-9,12-16,18,26,33-35,38H,10-11H2,1-7H3,(H,32,39)
• InChIKey: SXHVEAKMKZNRDB-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 149.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.75
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-[2-[cyclopropyl(hydroxy)methyl]-3-methylimidazol-4-yl]-1,2-dihydrotriazol-3-yl]-4-methylbenzamide (CID 58861349) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-[2-[cyclopropyl(hydroxy)methyl]-3-methylimidazol-4-yl]-1,2-dihydrotriazol-3-yl]-4-methylbenzamide.

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

The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-[2-[cyclopropyl(hydroxy)methyl]-3-methylimidazol-4-yl]-1,2-dihydrotriazol-3-yl]-4-methylbenzamide is COc1c(NC(=O)c2ccc(C)c(N3C=C(c4cnc(C(O)C5CC5)n4C)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O.

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

The InChIKey is SXHVEAKMKZNRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O5S/c1-17-8-9-19(29(39)32-21-13-20(30(2,3)4)14-22(27(21)42-6)34-43(7,40)41)12-24(17)37-16-23(33-35-37)25-15-31-28(36(25)5)26(38)18-10-11-18/h8-9,12-16,18,26,33-35,38H,10-11H2,1-7H3,(H,32,39).

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

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-[2-[cyclopropyl(hydroxy)methyl]-3-methylimidazol-4-yl]-1,2-dihydrotriazol-3-yl]-4-methylbenzamide has a molecular weight of 609.75 g/mol, XLogP of 3.93, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-[2-[cyclopropyl(hydroxy)methyl]-3-methylimidazol-4-yl]-1,2-dihydrotriazol-3-yl]-4-methylbenzamide is sourced from PubChem (CID 58861349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).