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]pentanoic acid

C29H41N3O9S — CID 151139589

About 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]pentanoic acid

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]pentanoic acid (PubChem CID 151139589) has the molecular formula C29H41N3O9S and a molecular weight of 607.73 g/mol. Its IUPAC name is 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]pentanoic acid.

Molecular Properties

• Compound Name: 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]pentanoic acid
• PubChem CID: 151139589
• Molecular Formula: C29H41N3O9S
• Molecular Weight: 607.73 g/mol
• Exact Mass: 607.26
• IUPAC Name: 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]pentanoic acid
• SMILES: CC(C)C(CC(=O)NOCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CNS(=O)(=O)CC12CCC(CC1=O)C2(C)C
• InChI: InChI=1S/C29H41N3O9S/c1-18(2)21(13-25(35)32-41-16-19-8-6-5-7-9-19)27(38)31-22(14-26(36)37)23(33)15-30-42(39,40)17-29-11-10-20(12-24(29)34)28(29,3)4/h5-9,18,20-22,30H,10-17H2,1-4H3,(H,31,38)(H,32,35)(H,36,37)
• InChIKey: MVXDSXASGOJKLH-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 185.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.73
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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]pentanoic acid?

The IUPAC name of 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]pentanoic acid (CID 151139589) is 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]pentanoic acid.

What is the SMILES notation for 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]pentanoic acid?

The canonical SMILES for 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]pentanoic acid is CC(C)C(CC(=O)NOCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CNS(=O)(=O)CC12CCC(CC1=O)C2(C)C.

What is the InChIKey of 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]pentanoic acid?

The InChIKey is MVXDSXASGOJKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O9S/c1-18(2)21(13-25(35)32-41-16-19-8-6-5-7-9-19)27(38)31-22(14-26(36)37)23(33)15-30-42(39,40)17-29-11-10-20(12-24(29)34)28(29,3)4/h5-9,18,20-22,30H,10-17H2,1-4H3,(H,31,38)(H,32,35)(H,36,37).

What are the key properties of 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]pentanoic acid?

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]pentanoic acid has a molecular weight of 607.73 g/mol, XLogP of 1.74, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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]pentanoic acid is sourced from PubChem (CID 151139589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).