N-[(2R)-1-[[4-[(4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]-1,3-benzothiazole-6-carboxamide

C38H53N5O6S2 — CID 70151219

About N-[(2R)-1-[[4-[(4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]-1,3-benzothiazole-6-carboxamide

N-[(2R)-1-[[4-[(4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]-1,3-benzothiazole-6-carboxamide (PubChem CID 70151219) has the molecular formula C38H53N5O6S2 and a molecular weight of 740.01 g/mol. Its IUPAC name is N-[(2R)-1-[[4-[(4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[4-[(4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]-1,3-benzothiazole-6-carboxamide
• PubChem CID: 70151219
• Molecular Formula: C38H53N5O6S2
• Molecular Weight: 740.01 g/mol
• Exact Mass: 739.34
• IUPAC Name: N-[(2R)-1-[[4-[(4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]-1,3-benzothiazole-6-carboxamide
• SMILES: CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ncsc2c1)C(C)(C)S(C)(=O)=O
• InChI: InChI=1S/C38H53N5O6S2/c1-37(2,3)42-35(46)30-19-25-14-10-11-15-27(25)21-43(30)22-31(44)29(18-24-12-8-7-9-13-24)40-36(47)33(38(4,5)51(6,48)49)41-34(45)26-16-17-28-32(20-26)50-23-39-28/h7-9,12-13,16-17,20,23,25,27,29-31,33,44H,10-11,14-15,18-19,21-22H2,1-6H3,(H,40,47)(H,41,45)(H,42,46)/t25-,27+,29?,30?,31?,33+/m0/s1
• InChIKey: NNWMHHCXKKQMLW-YEXHZHOXSA-N
• XLogP: 4.10
• TPSA: 157.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	740.01
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[4-[(4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]-1,3-benzothiazole-6-carboxamide?

The IUPAC name of N-[(2R)-1-[[4-[(4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]-1,3-benzothiazole-6-carboxamide (CID 70151219) is N-[(2R)-1-[[4-[(4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]-1,3-benzothiazole-6-carboxamide.

What is the SMILES notation for N-[(2R)-1-[[4-[(4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]-1,3-benzothiazole-6-carboxamide?

The canonical SMILES for N-[(2R)-1-[[4-[(4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]-1,3-benzothiazole-6-carboxamide is CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ncsc2c1)C(C)(C)S(C)(=O)=O.

What is the InChIKey of N-[(2R)-1-[[4-[(4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]-1,3-benzothiazole-6-carboxamide?

The InChIKey is NNWMHHCXKKQMLW-YEXHZHOXSA-N. The full InChI is InChI=1S/C38H53N5O6S2/c1-37(2,3)42-35(46)30-19-25-14-10-11-15-27(25)21-43(30)22-31(44)29(18-24-12-8-7-9-13-24)40-36(47)33(38(4,5)51(6,48)49)41-34(45)26-16-17-28-32(20-26)50-23-39-28/h7-9,12-13,16-17,20,23,25,27,29-31,33,44H,10-11,14-15,18-19,21-22H2,1-6H3,(H,40,47)(H,41,45)(H,42,46)/t25-,27+,29?,30?,31?,33+/m0/s1.

What are the key properties of N-[(2R)-1-[[4-[(4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]-1,3-benzothiazole-6-carboxamide?

N-[(2R)-1-[[4-[(4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 740.01 g/mol, XLogP of 4.10, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[4-[(4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 70151219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).