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

C29H38N2O6S — CID 58780871

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

N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methoxy-5-methylperoxysulfanylbenzamide (PubChem CID 58780871) has the molecular formula C29H38N2O6S and a molecular weight of 542.70 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]-3-methoxy-5-methylperoxysulfanylbenzamide.

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]-3-methoxy-5-methylperoxysulfanylbenzamide
• PubChem CID: 58780871
• Molecular Formula: C29H38N2O6S
• Molecular Weight: 542.70 g/mol
• Exact Mass: 542.25
• IUPAC Name: N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methoxy-5-methylperoxysulfanylbenzamide
• SMILES: COOSc1cc(OC)cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@@H](C)C(=O)NC2CC3CCC2C3)c1
• InChI: InChI=1S/C29H38N2O6S/c1-18(28(33)30-25-14-20-9-10-21(25)12-20)11-27(32)26(13-19-7-5-4-6-8-19)31-29(34)22-15-23(35-2)17-24(16-22)38-37-36-3/h4-8,15-18,20-21,25-27,32H,9-14H2,1-3H3,(H,30,33)(H,31,34)/t18-,20?,21?,25?,26+,27+/m1/s1
• InChIKey: AEBPTUHNXARNLM-OOEPTKCWSA-N
• XLogP: 4.31
• TPSA: 106.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.70
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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]-3-methoxy-5-methylperoxysulfanylbenzamide?

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]-3-methoxy-5-methylperoxysulfanylbenzamide (CID 58780871) is N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methoxy-5-methylperoxysulfanylbenzamide.

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]-3-methoxy-5-methylperoxysulfanylbenzamide?

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]-3-methoxy-5-methylperoxysulfanylbenzamide is COOSc1cc(OC)cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@@H](C)C(=O)NC2CC3CCC2C3)c1.

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]-3-methoxy-5-methylperoxysulfanylbenzamide?

The InChIKey is AEBPTUHNXARNLM-OOEPTKCWSA-N. The full InChI is InChI=1S/C29H38N2O6S/c1-18(28(33)30-25-14-20-9-10-21(25)12-20)11-27(32)26(13-19-7-5-4-6-8-19)31-29(34)22-15-23(35-2)17-24(16-22)38-37-36-3/h4-8,15-18,20-21,25-27,32H,9-14H2,1-3H3,(H,30,33)(H,31,34)/t18-,20?,21?,25?,26+,27+/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]-3-methoxy-5-methylperoxysulfanylbenzamide?

N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methoxy-5-methylperoxysulfanylbenzamide has a molecular weight of 542.70 g/mol, XLogP of 4.31, 13 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]-3-methoxy-5-methylperoxysulfanylbenzamide is sourced from PubChem (CID 58780871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).