benzyl 5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-oxo-3-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]pentanoate

C36H47N3O9S — CID 87950744

About benzyl 5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-oxo-3-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]pentanoate

benzyl 5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-oxo-3-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]pentanoate (PubChem CID 87950744) has the molecular formula C36H47N3O9S and a molecular weight of 697.85 g/mol. Its IUPAC name is benzyl 5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-oxo-3-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]pentanoate.

Molecular Properties

• Compound Name: benzyl 5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-oxo-3-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]pentanoate
• PubChem CID: 87950744
• Molecular Formula: C36H47N3O9S
• Molecular Weight: 697.85 g/mol
• Exact Mass: 697.30
• IUPAC Name: benzyl 5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-oxo-3-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]pentanoate
• SMILES: CC(C)C(CC(=O)NOCc1ccccc1)C(=O)NC(CC(=O)OCc1ccccc1)C(=O)CNS(=O)(=O)CC12CCC(CC1=O)C2(C)C
• InChI: InChI=1S/C36H47N3O9S/c1-24(2)28(18-32(42)39-48-22-26-13-9-6-10-14-26)34(44)38-29(19-33(43)47-21-25-11-7-5-8-12-25)30(40)20-37-49(45,46)23-36-16-15-27(17-31(36)41)35(36,3)4/h5-14,24,27-29,37H,15-23H2,1-4H3,(H,38,44)(H,39,42)
• InChIKey: QQTVOKNTYMYKTC-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 174.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	697.85
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-oxo-3-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]pentanoate?

The IUPAC name of benzyl 5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-oxo-3-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]pentanoate (CID 87950744) is benzyl 5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-oxo-3-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]pentanoate.

What is the SMILES notation for benzyl 5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-oxo-3-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]pentanoate?

The canonical SMILES for benzyl 5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-oxo-3-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]pentanoate is CC(C)C(CC(=O)NOCc1ccccc1)C(=O)NC(CC(=O)OCc1ccccc1)C(=O)CNS(=O)(=O)CC12CCC(CC1=O)C2(C)C.

What is the InChIKey of benzyl 5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-oxo-3-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]pentanoate?

The InChIKey is QQTVOKNTYMYKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N3O9S/c1-24(2)28(18-32(42)39-48-22-26-13-9-6-10-14-26)34(44)38-29(19-33(43)47-21-25-11-7-5-8-12-25)30(40)20-37-49(45,46)23-36-16-15-27(17-31(36)41)35(36,3)4/h5-14,24,27-29,37H,15-23H2,1-4H3,(H,38,44)(H,39,42).

What are the key properties of benzyl 5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-oxo-3-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]pentanoate?

benzyl 5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-oxo-3-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]pentanoate has a molecular weight of 697.85 g/mol, XLogP of 3.40, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-oxo-3-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]pentanoate is sourced from PubChem (CID 87950744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).