N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-methoxy-6-methylsulfonylpyridine-4-carboxamide

C28H37N3O6S — CID 71228464

About N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-methoxy-6-methylsulfonylpyridine-4-carboxamide

N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-methoxy-6-methylsulfonylpyridine-4-carboxamide (PubChem CID 71228464) has the molecular formula C28H37N3O6S and a molecular weight of 543.69 g/mol. Its IUPAC name is N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-methoxy-6-methylsulfonylpyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-methoxy-6-methylsulfonylpyridine-4-carboxamide
• PubChem CID: 71228464
• Molecular Formula: C28H37N3O6S
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.24
• IUPAC Name: N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-methoxy-6-methylsulfonylpyridine-4-carboxamide
• SMILES: COc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@@H](C)C(=O)NC2CC3CCC2C3)cc(S(C)(=O)=O)n1
• InChI: InChI=1S/C28H37N3O6S/c1-17(27(33)29-22-14-19-9-10-20(22)12-19)11-24(32)23(13-18-7-5-4-6-8-18)30-28(34)21-15-25(37-2)31-26(16-21)38(3,35)36/h4-8,15-17,19-20,22-24,32H,9-14H2,1-3H3,(H,29,33)(H,30,34)/t17-,19?,20?,22?,23+,24+/m1/s1
• InChIKey: OUKNWVLOUMBIDS-HUURHFQRSA-N
• XLogP: 2.53
• TPSA: 134.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-methoxy-6-methylsulfonylpyridine-4-carboxamide?

The IUPAC name of N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-methoxy-6-methylsulfonylpyridine-4-carboxamide (CID 71228464) is N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-methoxy-6-methylsulfonylpyridine-4-carboxamide.

What is the SMILES notation for N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-methoxy-6-methylsulfonylpyridine-4-carboxamide?

The canonical SMILES for N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-methoxy-6-methylsulfonylpyridine-4-carboxamide is COc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@@H](C)C(=O)NC2CC3CCC2C3)cc(S(C)(=O)=O)n1.

What is the InChIKey of N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-methoxy-6-methylsulfonylpyridine-4-carboxamide?

The InChIKey is OUKNWVLOUMBIDS-HUURHFQRSA-N. The full InChI is InChI=1S/C28H37N3O6S/c1-17(27(33)29-22-14-19-9-10-20(22)12-19)11-24(32)23(13-18-7-5-4-6-8-18)30-28(34)21-15-25(37-2)31-26(16-21)38(3,35)36/h4-8,15-17,19-20,22-24,32H,9-14H2,1-3H3,(H,29,33)(H,30,34)/t17-,19?,20?,22?,23+,24+/m1/s1.

What are the key properties of N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-methoxy-6-methylsulfonylpyridine-4-carboxamide?

N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-methoxy-6-methylsulfonylpyridine-4-carboxamide has a molecular weight of 543.69 g/mol, XLogP of 2.53, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-methoxy-6-methylsulfonylpyridine-4-carboxamide is sourced from PubChem (CID 71228464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).