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

C32H41N3O6S — CID 58780875

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

N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methylperoxysulfanyl-5-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 58780875) has the molecular formula C32H41N3O6S and a molecular weight of 595.76 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-methylperoxysulfanyl-5-(2-oxopyrrolidin-1-yl)benzamide.

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-methylperoxysulfanyl-5-(2-oxopyrrolidin-1-yl)benzamide
• PubChem CID: 58780875
• Molecular Formula: C32H41N3O6S
• Molecular Weight: 595.76 g/mol
• Exact Mass: 595.27
• IUPAC Name: N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methylperoxysulfanyl-5-(2-oxopyrrolidin-1-yl)benzamide
• SMILES: COOSc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@@H](C)C(=O)NC2CC3CCC2C3)cc(N2CCCC2=O)c1
• InChI: InChI=1S/C32H41N3O6S/c1-20(31(38)33-27-16-22-10-11-23(27)14-22)13-29(36)28(15-21-7-4-3-5-8-21)34-32(39)24-17-25(35-12-6-9-30(35)37)19-26(18-24)42-41-40-2/h3-5,7-8,17-20,22-23,27-29,36H,6,9-16H2,1-2H3,(H,33,38)(H,34,39)/t20-,22?,23?,27?,28+,29+/m1/s1
• InChIKey: BMFDBXCRVONNPW-HUMIOPDMSA-N
• XLogP: 4.43
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.76
LogP ≤ 5	4.43
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-methylperoxysulfanyl-5-(2-oxopyrrolidin-1-yl)benzamide?

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-methylperoxysulfanyl-5-(2-oxopyrrolidin-1-yl)benzamide (CID 58780875) is N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methylperoxysulfanyl-5-(2-oxopyrrolidin-1-yl)benzamide.

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-methylperoxysulfanyl-5-(2-oxopyrrolidin-1-yl)benzamide?

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-methylperoxysulfanyl-5-(2-oxopyrrolidin-1-yl)benzamide is COOSc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@@H](C)C(=O)NC2CC3CCC2C3)cc(N2CCCC2=O)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-methylperoxysulfanyl-5-(2-oxopyrrolidin-1-yl)benzamide?

The InChIKey is BMFDBXCRVONNPW-HUMIOPDMSA-N. The full InChI is InChI=1S/C32H41N3O6S/c1-20(31(38)33-27-16-22-10-11-23(27)14-22)13-29(36)28(15-21-7-4-3-5-8-21)34-32(39)24-17-25(35-12-6-9-30(35)37)19-26(18-24)42-41-40-2/h3-5,7-8,17-20,22-23,27-29,36H,6,9-16H2,1-2H3,(H,33,38)(H,34,39)/t20-,22?,23?,27?,28+,29+/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-methylperoxysulfanyl-5-(2-oxopyrrolidin-1-yl)benzamide?

N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methylperoxysulfanyl-5-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 595.76 g/mol, XLogP of 4.43, 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-methylperoxysulfanyl-5-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 58780875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).