2-[(2,2-dimethyl-5-oxo-6-tricyclo[4.2.0.01,3]octanyl)methylsulfonylamino]-3-[4-[3-(phenylcarbamoylamino)phenyl]phenyl]propanoic acid

C33H35N3O6S — CID 142000205

About 2-[(2,2-dimethyl-5-oxo-6-tricyclo[4.2.0.01,3]octanyl)methylsulfonylamino]-3-[4-[3-(phenylcarbamoylamino)phenyl]phenyl]propanoic acid

2-[(2,2-dimethyl-5-oxo-6-tricyclo[4.2.0.01,3]octanyl)methylsulfonylamino]-3-[4-[3-(phenylcarbamoylamino)phenyl]phenyl]propanoic acid (PubChem CID 142000205) has the molecular formula C33H35N3O6S and a molecular weight of 601.73 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-5-oxo-6-tricyclo[4.2.0.01,3]octanyl)methylsulfonylamino]-3-[4-[3-(phenylcarbamoylamino)phenyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(2,2-dimethyl-5-oxo-6-tricyclo[4.2.0.01,3]octanyl)methylsulfonylamino]-3-[4-[3-(phenylcarbamoylamino)phenyl]phenyl]propanoic acid
• PubChem CID: 142000205
• Molecular Formula: C33H35N3O6S
• Molecular Weight: 601.73 g/mol
• Exact Mass: 601.22
• IUPAC Name: 2-[(2,2-dimethyl-5-oxo-6-tricyclo[4.2.0.01,3]octanyl)methylsulfonylamino]-3-[4-[3-(phenylcarbamoylamino)phenyl]phenyl]propanoic acid
• SMILES: CC1(C)C2CC(=O)C3(CS(=O)(=O)NC(Cc4ccc(-c5cccc(NC(=O)Nc6ccccc6)c5)cc4)C(=O)O)CCC231
• InChI: InChI=1S/C33H35N3O6S/c1-31(2)27-19-28(37)32(15-16-33(27,31)32)20-43(41,42)36-26(29(38)39)17-21-11-13-22(14-12-21)23-7-6-10-25(18-23)35-30(40)34-24-8-4-3-5-9-24/h3-14,18,26-27,36H,15-17,19-20H2,1-2H3,(H,38,39)(H2,34,35,40)
• InChIKey: KRGZCYVDHXRPCB-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 141.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.73
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-5-oxo-6-tricyclo[4.2.0.01,3]octanyl)methylsulfonylamino]-3-[4-[3-(phenylcarbamoylamino)phenyl]phenyl]propanoic acid?

The IUPAC name of 2-[(2,2-dimethyl-5-oxo-6-tricyclo[4.2.0.01,3]octanyl)methylsulfonylamino]-3-[4-[3-(phenylcarbamoylamino)phenyl]phenyl]propanoic acid (CID 142000205) is 2-[(2,2-dimethyl-5-oxo-6-tricyclo[4.2.0.01,3]octanyl)methylsulfonylamino]-3-[4-[3-(phenylcarbamoylamino)phenyl]phenyl]propanoic acid.

What is the SMILES notation for 2-[(2,2-dimethyl-5-oxo-6-tricyclo[4.2.0.01,3]octanyl)methylsulfonylamino]-3-[4-[3-(phenylcarbamoylamino)phenyl]phenyl]propanoic acid?

The canonical SMILES for 2-[(2,2-dimethyl-5-oxo-6-tricyclo[4.2.0.01,3]octanyl)methylsulfonylamino]-3-[4-[3-(phenylcarbamoylamino)phenyl]phenyl]propanoic acid is CC1(C)C2CC(=O)C3(CS(=O)(=O)NC(Cc4ccc(-c5cccc(NC(=O)Nc6ccccc6)c5)cc4)C(=O)O)CCC231.

What is the InChIKey of 2-[(2,2-dimethyl-5-oxo-6-tricyclo[4.2.0.01,3]octanyl)methylsulfonylamino]-3-[4-[3-(phenylcarbamoylamino)phenyl]phenyl]propanoic acid?

The InChIKey is KRGZCYVDHXRPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O6S/c1-31(2)27-19-28(37)32(15-16-33(27,31)32)20-43(41,42)36-26(29(38)39)17-21-11-13-22(14-12-21)23-7-6-10-25(18-23)35-30(40)34-24-8-4-3-5-9-24/h3-14,18,26-27,36H,15-17,19-20H2,1-2H3,(H,38,39)(H2,34,35,40).

What are the key properties of 2-[(2,2-dimethyl-5-oxo-6-tricyclo[4.2.0.01,3]octanyl)methylsulfonylamino]-3-[4-[3-(phenylcarbamoylamino)phenyl]phenyl]propanoic acid?

2-[(2,2-dimethyl-5-oxo-6-tricyclo[4.2.0.01,3]octanyl)methylsulfonylamino]-3-[4-[3-(phenylcarbamoylamino)phenyl]phenyl]propanoic acid has a molecular weight of 601.73 g/mol, XLogP of 5.31, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,2-dimethyl-5-oxo-6-tricyclo[4.2.0.01,3]octanyl)methylsulfonylamino]-3-[4-[3-(phenylcarbamoylamino)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 142000205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).