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

C30H49N3O6S — CID 22890700

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

N-tert-butyl-2-[2-hydroxy-3-[(2-hydroxy-3-methyl-3-methylsulfonylbutanoyl)amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (PubChem CID 22890700) has the molecular formula C30H49N3O6S and a molecular weight of 579.80 g/mol. Its IUPAC name is N-tert-butyl-2-[2-hydroxy-3-[(2-hydroxy-3-methyl-3-methylsulfonylbutanoyl)amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[2-hydroxy-3-[(2-hydroxy-3-methyl-3-methylsulfonylbutanoyl)amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 22890700
• Molecular Formula: C30H49N3O6S
• Molecular Weight: 579.80 g/mol
• Exact Mass: 579.33
• IUPAC Name: N-tert-butyl-2-[2-hydroxy-3-[(2-hydroxy-3-methyl-3-methylsulfonylbutanoyl)amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
• SMILES: CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)C(O)C(C)(C)S(C)(=O)=O
• InChI: InChI=1S/C30H49N3O6S/c1-29(2,3)32-27(36)24-17-21-14-10-11-15-22(21)18-33(24)19-25(34)23(16-20-12-8-7-9-13-20)31-28(37)26(35)30(4,5)40(6,38)39/h7-9,12-13,21-26,34-35H,10-11,14-19H2,1-6H3,(H,31,37)(H,32,36)
• InChIKey: HABLESBTALTTQO-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 136.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.80
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-tert-butyl-2-[2-hydroxy-3-[(2-hydroxy-3-methyl-3-methylsulfonylbutanoyl)amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (CID 22890700) is N-tert-butyl-2-[2-hydroxy-3-[(2-hydroxy-3-methyl-3-methylsulfonylbutanoyl)amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.

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

The canonical SMILES for N-tert-butyl-2-[2-hydroxy-3-[(2-hydroxy-3-methyl-3-methylsulfonylbutanoyl)amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)C(O)C(C)(C)S(C)(=O)=O.

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

The InChIKey is HABLESBTALTTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N3O6S/c1-29(2,3)32-27(36)24-17-21-14-10-11-15-22(21)18-33(24)19-25(34)23(16-20-12-8-7-9-13-20)31-28(37)26(35)30(4,5)40(6,38)39/h7-9,12-13,21-26,34-35H,10-11,14-19H2,1-6H3,(H,31,37)(H,32,36).

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

N-tert-butyl-2-[2-hydroxy-3-[(2-hydroxy-3-methyl-3-methylsulfonylbutanoyl)amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide has a molecular weight of 579.80 g/mol, XLogP of 2.05, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[2-hydroxy-3-[(2-hydroxy-3-methyl-3-methylsulfonylbutanoyl)amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 22890700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).