1-[[3-[5-(4-carbamimidoyl-2-phosphanylphenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]amino]cyclohexane-1-carboxylic acid

C24H30N3O5PS — CID 155107156

About 1-[[3-[5-(4-carbamimidoyl-2-phosphanylphenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]amino]cyclohexane-1-carboxylic acid

1-[[3-[5-(4-carbamimidoyl-2-phosphanylphenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 155107156) has the molecular formula C24H30N3O5PS and a molecular weight of 503.56 g/mol. Its IUPAC name is 1-[[3-[5-(4-carbamimidoyl-2-phosphanylphenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[3-[5-(4-carbamimidoyl-2-phosphanylphenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]amino]cyclohexane-1-carboxylic acid
• PubChem CID: 155107156
• Molecular Formula: C24H30N3O5PS
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.16
• IUPAC Name: 1-[[3-[5-(4-carbamimidoyl-2-phosphanylphenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]amino]cyclohexane-1-carboxylic acid
• SMILES: [H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(C)(C)C(=O)NC3(C(=O)O)CCCCC3)s2)c(P)c1
• InChI: InChI=1S/C24H30N3O5PS/c1-23(2,21(29)27-24(22(30)31)10-4-3-5-11-24)13-15-7-9-18(34-15)20(28)32-16-8-6-14(19(25)26)12-17(16)33/h6-9,12H,3-5,10-11,13,33H2,1-2H3,(H3,25,26)(H,27,29)(H,30,31)
• InChIKey: WMHDNFYAMMKOPF-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 142.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[5-(4-carbamimidoyl-2-phosphanylphenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]amino]cyclohexane-1-carboxylic acid?

The IUPAC name of 1-[[3-[5-(4-carbamimidoyl-2-phosphanylphenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]amino]cyclohexane-1-carboxylic acid (CID 155107156) is 1-[[3-[5-(4-carbamimidoyl-2-phosphanylphenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]amino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 1-[[3-[5-(4-carbamimidoyl-2-phosphanylphenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]amino]cyclohexane-1-carboxylic acid?

The canonical SMILES for 1-[[3-[5-(4-carbamimidoyl-2-phosphanylphenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]amino]cyclohexane-1-carboxylic acid is [H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(C)(C)C(=O)NC3(C(=O)O)CCCCC3)s2)c(P)c1.

What is the InChIKey of 1-[[3-[5-(4-carbamimidoyl-2-phosphanylphenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]amino]cyclohexane-1-carboxylic acid?

The InChIKey is WMHDNFYAMMKOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N3O5PS/c1-23(2,21(29)27-24(22(30)31)10-4-3-5-11-24)13-15-7-9-18(34-15)20(28)32-16-8-6-14(19(25)26)12-17(16)33/h6-9,12H,3-5,10-11,13,33H2,1-2H3,(H3,25,26)(H,27,29)(H,30,31).

What are the key properties of 1-[[3-[5-(4-carbamimidoyl-2-phosphanylphenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]amino]cyclohexane-1-carboxylic acid?

1-[[3-[5-(4-carbamimidoyl-2-phosphanylphenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 503.56 g/mol, XLogP of 3.22, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[5-(4-carbamimidoyl-2-phosphanylphenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155107156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).