tert-butyl N-[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-cyclopropyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C36H53N5O7S — CID 59551124

About tert-butyl N-[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-cyclopropyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-cyclopropyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 59551124) has the molecular formula C36H53N5O7S and a molecular weight of 699.92 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-cyclopropyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-cyclopropyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 59551124
• Molecular Formula: C36H53N5O7S
• Molecular Weight: 699.92 g/mol
• Exact Mass: 699.37
• IUPAC Name: tert-butyl N-[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-cyclopropyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CNc1ccccc1S(=O)(=O)NC(=O)[C@@]1(NC(=O)[C@@H]2C[C@@]3(CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)(C)C32CCC2)C[C@H]1C1CC1
• InChI: InChI=1S/C36H53N5O7S/c1-21(2)27(38-31(45)48-32(3,4)5)29(43)41-20-35(33(6,7)34(35)16-11-17-34)19-25(41)28(42)39-36(18-23(36)22-14-15-22)30(44)40-49(46,47)26-13-10-9-12-24(26)37-8/h9-10,12-13,21-23,25,27,37H,11,14-20H2,1-8H3,(H,38,45)(H,39,42)(H,40,44)/t23-,25-,27-,35+,36+/m0/s1
• InChIKey: SUOKUWTVVVVEQX-JMNMLIDVSA-N
• XLogP: 4.16
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	699.92
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-cyclopropyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-cyclopropyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 59551124) is tert-butyl N-[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-cyclopropyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-cyclopropyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-cyclopropyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CNc1ccccc1S(=O)(=O)NC(=O)[C@@]1(NC(=O)[C@@H]2C[C@@]3(CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)(C)C32CCC2)C[C@H]1C1CC1.

What is the InChIKey of tert-butyl N-[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-cyclopropyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is SUOKUWTVVVVEQX-JMNMLIDVSA-N. The full InChI is InChI=1S/C36H53N5O7S/c1-21(2)27(38-31(45)48-32(3,4)5)29(43)41-20-35(33(6,7)34(35)16-11-17-34)19-25(41)28(42)39-36(18-23(36)22-14-15-22)30(44)40-49(46,47)26-13-10-9-12-24(26)37-8/h9-10,12-13,21-23,25,27,37H,11,14-20H2,1-8H3,(H,38,45)(H,39,42)(H,40,44)/t23-,25-,27-,35+,36+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-cyclopropyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-cyclopropyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 699.92 g/mol, XLogP of 4.16, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-cyclopropyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59551124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).