tert-butyl (1R,4R)-5-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-methylindol-7-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C33H45N5O6S — CID 11534704

About tert-butyl (1R,4R)-5-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-methylindol-7-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,4R)-5-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-methylindol-7-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 11534704) has the molecular formula C33H45N5O6S and a molecular weight of 639.82 g/mol. Its IUPAC name is tert-butyl (1R,4R)-5-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-methylindol-7-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,4R)-5-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-methylindol-7-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 11534704
• Molecular Formula: C33H45N5O6S
• Molecular Weight: 639.82 g/mol
• Exact Mass: 639.31
• IUPAC Name: tert-butyl (1R,4R)-5-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-methylindol-7-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: COc1c(NC(=O)c2cc3cccc(CN4C[C@H]5C[C@@H]4CN5C(=O)OC(C)(C)C)c3n2C)cc(C(C)(C)C)cc1NS(C)(=O)=O
• InChI: InChI=1S/C33H45N5O6S/c1-32(2,3)22-14-25(29(43-8)26(15-22)35-45(9,41)42)34-30(39)27-13-20-11-10-12-21(28(20)36(27)7)17-37-18-24-16-23(37)19-38(24)31(40)44-33(4,5)6/h10-15,23-24,35H,16-19H2,1-9H3,(H,34,39)/t23-,24-/m1/s1
• InChIKey: JPEWZGBTRBXQCE-DNQXCXABSA-N
• XLogP: 5.30
• TPSA: 122.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.82
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R)-5-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-methylindol-7-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1R,4R)-5-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-methylindol-7-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 11534704) is tert-butyl (1R,4R)-5-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-methylindol-7-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,4R)-5-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-methylindol-7-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,4R)-5-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-methylindol-7-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is COc1c(NC(=O)c2cc3cccc(CN4C[C@H]5C[C@@H]4CN5C(=O)OC(C)(C)C)c3n2C)cc(C(C)(C)C)cc1NS(C)(=O)=O.

What is the InChIKey of tert-butyl (1R,4R)-5-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-methylindol-7-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is JPEWZGBTRBXQCE-DNQXCXABSA-N. The full InChI is InChI=1S/C33H45N5O6S/c1-32(2,3)22-14-25(29(43-8)26(15-22)35-45(9,41)42)34-30(39)27-13-20-11-10-12-21(28(20)36(27)7)17-37-18-24-16-23(37)19-38(24)31(40)44-33(4,5)6/h10-15,23-24,35H,16-19H2,1-9H3,(H,34,39)/t23-,24-/m1/s1.

What are the key properties of tert-butyl (1R,4R)-5-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-methylindol-7-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1R,4R)-5-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-methylindol-7-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 639.82 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,4R)-5-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-methylindol-7-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 11534704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).