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

C37H56N4O7S — CID 22890809

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

N-tert-butyl-2-[3-[[2-[(4,5-dimethylfuran-2-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 22890809) has the molecular formula C37H56N4O7S and a molecular weight of 700.94 g/mol. Its IUPAC name is N-tert-butyl-2-[3-[[2-[(4,5-dimethylfuran-2-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: N-tert-butyl-2-[3-[[2-[(4,5-dimethylfuran-2-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: 22890809
• Molecular Formula: C37H56N4O7S
• Molecular Weight: 700.94 g/mol
• Exact Mass: 700.39
• IUPAC Name: N-tert-butyl-2-[3-[[2-[(4,5-dimethylfuran-2-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: Cc1cc(C(=O)NC(C(=O)NC(Cc2ccccc2)C(O)CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)C(C)(C)S(C)(=O)=O)oc1C
• InChI: InChI=1S/C37H56N4O7S/c1-23-18-31(48-24(23)2)34(44)39-32(37(6,7)49(8,46)47)35(45)38-28(19-25-14-10-9-11-15-25)30(42)22-41-21-27-17-13-12-16-26(27)20-29(41)33(43)40-36(3,4)5/h9-11,14-15,18,26-30,32,42H,12-13,16-17,19-22H2,1-8H3,(H,38,45)(H,39,44)(H,40,43)
• InChIKey: FKIWVDKOVVSJPY-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 158.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.94
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[3-[[2-[(4,5-dimethylfuran-2-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 N-tert-butyl-2-[3-[[2-[(4,5-dimethylfuran-2-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 22890809) is N-tert-butyl-2-[3-[[2-[(4,5-dimethylfuran-2-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 N-tert-butyl-2-[3-[[2-[(4,5-dimethylfuran-2-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 N-tert-butyl-2-[3-[[2-[(4,5-dimethylfuran-2-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 Cc1cc(C(=O)NC(C(=O)NC(Cc2ccccc2)C(O)CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)C(C)(C)S(C)(=O)=O)oc1C.

What is the InChIKey of N-tert-butyl-2-[3-[[2-[(4,5-dimethylfuran-2-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 FKIWVDKOVVSJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56N4O7S/c1-23-18-31(48-24(23)2)34(44)39-32(37(6,7)49(8,46)47)35(45)38-28(19-25-14-10-9-11-15-25)30(42)22-41-21-27-17-13-12-16-26(27)20-29(41)33(43)40-36(3,4)5/h9-11,14-15,18,26-30,32,42H,12-13,16-17,19-22H2,1-8H3,(H,38,45)(H,39,44)(H,40,43).

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

N-tert-butyl-2-[3-[[2-[(4,5-dimethylfuran-2-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 700.94 g/mol, XLogP of 3.70, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[3-[[2-[(4,5-dimethylfuran-2-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 22890809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).