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]-4-methyl-1,3-thiazole-2-carboxamide

C35H53N5O6S2 — CID 70151438

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]-4-methyl-1,3-thiazole-2-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]-4-methyl-1,3-thiazole-2-carboxamide (PubChem CID 70151438) has the molecular formula C35H53N5O6S2 and a molecular weight of 703.97 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]-4-methyl-1,3-thiazole-2-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]-4-methyl-1,3-thiazole-2-carboxamide
• PubChem CID: 70151438
• Molecular Formula: C35H53N5O6S2
• Molecular Weight: 703.97 g/mol
• Exact Mass: 703.34
• 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]-4-methyl-1,3-thiazole-2-carboxamide
• SMILES: Cc1csc(C(=O)N[C@H](C(=O)NC(Cc2ccccc2)C(O)CN2C[C@H]3CCCC[C@H]3CC2C(=O)NC(C)(C)C)C(C)(C)S(C)(=O)=O)n1
• InChI: InChI=1S/C35H53N5O6S2/c1-22-21-47-33(36-22)32(44)38-29(35(5,6)48(7,45)46)31(43)37-26(17-23-13-9-8-10-14-23)28(41)20-40-19-25-16-12-11-15-24(25)18-27(40)30(42)39-34(2,3)4/h8-10,13-14,21,24-29,41H,11-12,15-20H2,1-7H3,(H,37,43)(H,38,44)(H,39,42)/t24-,25+,26?,27?,28?,29+/m0/s1
• InChIKey: BTTFVARHGNHLLN-FFUSSXBWSA-N
• XLogP: 3.26
• TPSA: 157.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.97
LogP ≤ 5	3.26
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]-4-methyl-1,3-thiazole-2-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]-4-methyl-1,3-thiazole-2-carboxamide (CID 70151438) 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]-4-methyl-1,3-thiazole-2-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]-4-methyl-1,3-thiazole-2-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]-4-methyl-1,3-thiazole-2-carboxamide is Cc1csc(C(=O)N[C@H](C(=O)NC(Cc2ccccc2)C(O)CN2C[C@H]3CCCC[C@H]3CC2C(=O)NC(C)(C)C)C(C)(C)S(C)(=O)=O)n1.

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]-4-methyl-1,3-thiazole-2-carboxamide?

The InChIKey is BTTFVARHGNHLLN-FFUSSXBWSA-N. The full InChI is InChI=1S/C35H53N5O6S2/c1-22-21-47-33(36-22)32(44)38-29(35(5,6)48(7,45)46)31(43)37-26(17-23-13-9-8-10-14-23)28(41)20-40-19-25-16-12-11-15-24(25)18-27(40)30(42)39-34(2,3)4/h8-10,13-14,21,24-29,41H,11-12,15-20H2,1-7H3,(H,37,43)(H,38,44)(H,39,42)/t24-,25+,26?,27?,28?,29+/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]-4-methyl-1,3-thiazole-2-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]-4-methyl-1,3-thiazole-2-carboxamide has a molecular weight of 703.97 g/mol, XLogP of 3.26, 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]-4-methyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 70151438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).