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]-5-methyl-1,2-oxazole-3-carboxamide

C35H53N5O7S — CID 70151602

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]-5-methyl-1,2-oxazole-3-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]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 70151602) has the molecular formula C35H53N5O7S and a molecular weight of 687.90 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]-5-methyl-1,2-oxazole-3-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]-5-methyl-1,2-oxazole-3-carboxamide
• PubChem CID: 70151602
• Molecular Formula: C35H53N5O7S
• Molecular Weight: 687.90 g/mol
• Exact Mass: 687.37
• 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]-5-methyl-1,2-oxazole-3-carboxamide
• SMILES: Cc1cc(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)no1
• InChI: InChI=1S/C35H53N5O7S/c1-22-17-27(39-47-22)31(42)37-30(35(5,6)48(7,45)46)33(44)36-26(18-23-13-9-8-10-14-23)29(41)21-40-20-25-16-12-11-15-24(25)19-28(40)32(43)38-34(2,3)4/h8-10,13-14,17,24-26,28-30,41H,11-12,15-16,18-21H2,1-7H3,(H,36,44)(H,37,42)(H,38,43)/t24-,25+,26?,28?,29?,30+/m0/s1
• InChIKey: IGEDIHJLZQEKEL-IFCMPITISA-N
• XLogP: 2.79
• TPSA: 170.94 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	687.90
LogP ≤ 5	2.79
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]-5-methyl-1,2-oxazole-3-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]-5-methyl-1,2-oxazole-3-carboxamide (CID 70151602) 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]-5-methyl-1,2-oxazole-3-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]-5-methyl-1,2-oxazole-3-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]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(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)no1.

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]-5-methyl-1,2-oxazole-3-carboxamide?

The InChIKey is IGEDIHJLZQEKEL-IFCMPITISA-N. The full InChI is InChI=1S/C35H53N5O7S/c1-22-17-27(39-47-22)31(42)37-30(35(5,6)48(7,45)46)33(44)36-26(18-23-13-9-8-10-14-23)29(41)21-40-20-25-16-12-11-15-24(25)19-28(40)32(43)38-34(2,3)4/h8-10,13-14,17,24-26,28-30,41H,11-12,15-16,18-21H2,1-7H3,(H,36,44)(H,37,42)(H,38,43)/t24-,25+,26?,28?,29?,30+/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]-5-methyl-1,2-oxazole-3-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]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 687.90 g/mol, XLogP of 2.79, 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]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 70151602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).