N-[(2R)-1-[[(2S,3R)-4-[(3S,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]thiadiazole-4-carboxamide

C33H50N6O6S2 — CID 10190205

About N-[(2R)-1-[[(2S,3R)-4-[(3S,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]thiadiazole-4-carboxamide

N-[(2R)-1-[[(2S,3R)-4-[(3S,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]thiadiazole-4-carboxamide (PubChem CID 10190205) has the molecular formula C33H50N6O6S2 and a molecular weight of 690.93 g/mol. Its IUPAC name is N-[(2R)-1-[[(2S,3R)-4-[(3S,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]thiadiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(2S,3R)-4-[(3S,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]thiadiazole-4-carboxamide
• PubChem CID: 10190205
• Molecular Formula: C33H50N6O6S2
• Molecular Weight: 690.93 g/mol
• Exact Mass: 690.32
• IUPAC Name: N-[(2R)-1-[[(2S,3R)-4-[(3S,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]thiadiazole-4-carboxamide
• SMILES: CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1csnn1)C(C)(C)S(C)(=O)=O
• InChI: InChI=1S/C33H50N6O6S2/c1-32(2,3)36-30(42)26-17-22-14-10-11-15-23(22)18-39(26)19-27(40)24(16-21-12-8-7-9-13-21)34-31(43)28(33(4,5)47(6,44)45)35-29(41)25-20-46-38-37-25/h7-9,12-13,20,22-24,26-28,40H,10-11,14-19H2,1-6H3,(H,34,43)(H,35,41)(H,36,42)/t22-,23+,24-,26-,27+,28+/m0/s1
• InChIKey: CYWAWLFLSXZVQD-RVGFCYMMSA-N
• XLogP: 2.34
• TPSA: 170.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.93
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2S,3R)-4-[(3S,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]thiadiazole-4-carboxamide?

The IUPAC name of N-[(2R)-1-[[(2S,3R)-4-[(3S,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]thiadiazole-4-carboxamide (CID 10190205) is N-[(2R)-1-[[(2S,3R)-4-[(3S,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]thiadiazole-4-carboxamide.

What is the SMILES notation for N-[(2R)-1-[[(2S,3R)-4-[(3S,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]thiadiazole-4-carboxamide?

The canonical SMILES for N-[(2R)-1-[[(2S,3R)-4-[(3S,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]thiadiazole-4-carboxamide is CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1csnn1)C(C)(C)S(C)(=O)=O.

What is the InChIKey of N-[(2R)-1-[[(2S,3R)-4-[(3S,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]thiadiazole-4-carboxamide?

The InChIKey is CYWAWLFLSXZVQD-RVGFCYMMSA-N. The full InChI is InChI=1S/C33H50N6O6S2/c1-32(2,3)36-30(42)26-17-22-14-10-11-15-23(22)18-39(26)19-27(40)24(16-21-12-8-7-9-13-21)34-31(43)28(33(4,5)47(6,44)45)35-29(41)25-20-46-38-37-25/h7-9,12-13,20,22-24,26-28,40H,10-11,14-19H2,1-6H3,(H,34,43)(H,35,41)(H,36,42)/t22-,23+,24-,26-,27+,28+/m0/s1.

What are the key properties of N-[(2R)-1-[[(2S,3R)-4-[(3S,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]thiadiazole-4-carboxamide?

N-[(2R)-1-[[(2S,3R)-4-[(3S,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]thiadiazole-4-carboxamide has a molecular weight of 690.93 g/mol, XLogP of 2.34, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[(2S,3R)-4-[(3S,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]thiadiazole-4-carboxamide is sourced from PubChem (CID 10190205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).