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

C37H52N6O6S — CID 10122900

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

(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2R)-2-[(6-cyanopyridine-3-carbonyl)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 10122900) has the molecular formula C37H52N6O6S and a molecular weight of 708.93 g/mol. Its IUPAC name is (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2R)-2-[(6-cyanopyridine-3-carbonyl)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: (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2R)-2-[(6-cyanopyridine-3-carbonyl)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: 10122900
• Molecular Formula: C37H52N6O6S
• Molecular Weight: 708.93 g/mol
• Exact Mass: 708.37
• IUPAC Name: (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2R)-2-[(6-cyanopyridine-3-carbonyl)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)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(C#N)nc1)C(C)(C)S(C)(=O)=O
• InChI: InChI=1S/C37H52N6O6S/c1-36(2,3)42-34(46)30-19-25-14-10-11-15-27(25)22-43(30)23-31(44)29(18-24-12-8-7-9-13-24)40-35(47)32(37(4,5)50(6,48)49)41-33(45)26-16-17-28(20-38)39-21-26/h7-9,12-13,16-17,21,25,27,29-32,44H,10-11,14-15,18-19,22-23H2,1-6H3,(H,40,47)(H,41,45)(H,42,46)/t25-,27+,29-,30-,31+,32+/m0/s1
• InChIKey: VOIIANLMHZKKED-AWHYKAPZSA-N
• XLogP: 2.76
• TPSA: 181.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	708.93
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2R)-2-[(6-cyanopyridine-3-carbonyl)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 (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2R)-2-[(6-cyanopyridine-3-carbonyl)amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (CID 10122900) is (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2R)-2-[(6-cyanopyridine-3-carbonyl)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 (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2R)-2-[(6-cyanopyridine-3-carbonyl)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 (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2R)-2-[(6-cyanopyridine-3-carbonyl)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)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(C#N)nc1)C(C)(C)S(C)(=O)=O.

What is the InChIKey of (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2R)-2-[(6-cyanopyridine-3-carbonyl)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 VOIIANLMHZKKED-AWHYKAPZSA-N. The full InChI is InChI=1S/C37H52N6O6S/c1-36(2,3)42-34(46)30-19-25-14-10-11-15-27(25)22-43(30)23-31(44)29(18-24-12-8-7-9-13-24)40-35(47)32(37(4,5)50(6,48)49)41-33(45)26-16-17-28(20-38)39-21-26/h7-9,12-13,16-17,21,25,27,29-32,44H,10-11,14-15,18-19,22-23H2,1-6H3,(H,40,47)(H,41,45)(H,42,46)/t25-,27+,29-,30-,31+,32+/m0/s1.

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

(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2R)-2-[(6-cyanopyridine-3-carbonyl)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 708.93 g/mol, XLogP of 2.76, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2R)-2-[(6-cyanopyridine-3-carbonyl)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 10122900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).