(4aS,8aS)-N-tert-butyl-2-[3-[[(2R)-2-[(3-fluorobenzoyl)amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

C37H53FN4O6S — CID 70151221

About (4aS,8aS)-N-tert-butyl-2-[3-[[(2R)-2-[(3-fluorobenzoyl)amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

(4aS,8aS)-N-tert-butyl-2-[3-[[(2R)-2-[(3-fluorobenzoyl)amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (PubChem CID 70151221) has the molecular formula C37H53FN4O6S and a molecular weight of 700.92 g/mol. Its IUPAC name is (4aS,8aS)-N-tert-butyl-2-[3-[[(2R)-2-[(3-fluorobenzoyl)amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (4aS,8aS)-N-tert-butyl-2-[3-[[(2R)-2-[(3-fluorobenzoyl)amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 70151221
• Molecular Formula: C37H53FN4O6S
• Molecular Weight: 700.92 g/mol
• Exact Mass: 700.37
• IUPAC Name: (4aS,8aS)-N-tert-butyl-2-[3-[[(2R)-2-[(3-fluorobenzoyl)amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
• SMILES: CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cccc(F)c1)C(C)(C)S(C)(=O)=O
• InChI: InChI=1S/C37H53FN4O6S/c1-36(2,3)41-34(45)30-21-25-15-10-11-16-27(25)22-42(30)23-31(43)29(19-24-13-8-7-9-14-24)39-35(46)32(37(4,5)49(6,47)48)40-33(44)26-17-12-18-28(38)20-26/h7-9,12-14,17-18,20,25,27,29-32,43H,10-11,15-16,19,21-23H2,1-6H3,(H,39,46)(H,40,44)(H,41,45)/t25-,27+,29?,30?,31?,32+/m0/s1
• InChIKey: VHVCBDOQFYPZFQ-JLPVOPGPSA-N
• XLogP: 3.63
• TPSA: 144.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.92
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-N-tert-butyl-2-[3-[[(2R)-2-[(3-fluorobenzoyl)amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (4aS,8aS)-N-tert-butyl-2-[3-[[(2R)-2-[(3-fluorobenzoyl)amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (CID 70151221) is (4aS,8aS)-N-tert-butyl-2-[3-[[(2R)-2-[(3-fluorobenzoyl)amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (4aS,8aS)-N-tert-butyl-2-[3-[[(2R)-2-[(3-fluorobenzoyl)amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (4aS,8aS)-N-tert-butyl-2-[3-[[(2R)-2-[(3-fluorobenzoyl)amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cccc(F)c1)C(C)(C)S(C)(=O)=O.

What is the InChIKey of (4aS,8aS)-N-tert-butyl-2-[3-[[(2R)-2-[(3-fluorobenzoyl)amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

The InChIKey is VHVCBDOQFYPZFQ-JLPVOPGPSA-N. The full InChI is InChI=1S/C37H53FN4O6S/c1-36(2,3)41-34(45)30-21-25-15-10-11-16-27(25)22-42(30)23-31(43)29(19-24-13-8-7-9-14-24)39-35(46)32(37(4,5)49(6,47)48)40-33(44)26-17-12-18-28(38)20-26/h7-9,12-14,17-18,20,25,27,29-32,43H,10-11,15-16,19,21-23H2,1-6H3,(H,39,46)(H,40,44)(H,41,45)/t25-,27+,29?,30?,31?,32+/m0/s1.

What are the key properties of (4aS,8aS)-N-tert-butyl-2-[3-[[(2R)-2-[(3-fluorobenzoyl)amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

(4aS,8aS)-N-tert-butyl-2-[3-[[(2R)-2-[(3-fluorobenzoyl)amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide has a molecular weight of 700.92 g/mol, XLogP of 3.63, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,8aS)-N-tert-butyl-2-[3-[[(2R)-2-[(3-fluorobenzoyl)amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 70151221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).