(2R)-2-[[amino-[[2-(4-sulfamoylphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide

C26H34FN5O5S — CID 90285833

About (2R)-2-[[amino-[[2-(4-sulfamoylphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide

(2R)-2-[[amino-[[2-(4-sulfamoylphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide (PubChem CID 90285833) has the molecular formula C26H34FN5O5S and a molecular weight of 547.65 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-(4-sulfamoylphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[amino-[[2-(4-sulfamoylphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide
• PubChem CID: 90285833
• Molecular Formula: C26H34FN5O5S
• Molecular Weight: 547.65 g/mol
• Exact Mass: 547.23
• IUPAC Name: (2R)-2-[[amino-[[2-(4-sulfamoylphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide
• SMILES: COc1cc(CNC(=O)[C@@H](CC2CCCCC2)/N=C(\N)NC(=O)Cc2ccc(S(N)(=O)=O)cc2)ccc1F
• InChI: InChI=1S/C26H34FN5O5S/c1-37-23-14-19(9-12-21(23)27)16-30-25(34)22(13-17-5-3-2-4-6-17)31-26(28)32-24(33)15-18-7-10-20(11-8-18)38(29,35)36/h7-12,14,17,22H,2-6,13,15-16H2,1H3,(H,30,34)(H2,29,35,36)(H3,28,31,32,33)/t22-/m1/s1
• InChIKey: OLERNBCSIUBSMF-JOCHJYFZSA-N
• XLogP: 2.11
• TPSA: 165.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.65
LogP ≤ 5	2.11
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'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[amino-[[2-(4-sulfamoylphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide?

The IUPAC name of (2R)-2-[[amino-[[2-(4-sulfamoylphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide (CID 90285833) is (2R)-2-[[amino-[[2-(4-sulfamoylphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide.

What is the SMILES notation for (2R)-2-[[amino-[[2-(4-sulfamoylphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide?

The canonical SMILES for (2R)-2-[[amino-[[2-(4-sulfamoylphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide is COc1cc(CNC(=O)[C@@H](CC2CCCCC2)/N=C(\N)NC(=O)Cc2ccc(S(N)(=O)=O)cc2)ccc1F.

What is the InChIKey of (2R)-2-[[amino-[[2-(4-sulfamoylphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide?

The InChIKey is OLERNBCSIUBSMF-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H34FN5O5S/c1-37-23-14-19(9-12-21(23)27)16-30-25(34)22(13-17-5-3-2-4-6-17)31-26(28)32-24(33)15-18-7-10-20(11-8-18)38(29,35)36/h7-12,14,17,22H,2-6,13,15-16H2,1H3,(H,30,34)(H2,29,35,36)(H3,28,31,32,33)/t22-/m1/s1.

What are the key properties of (2R)-2-[[amino-[[2-(4-sulfamoylphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide?

(2R)-2-[[amino-[[2-(4-sulfamoylphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide has a molecular weight of 547.65 g/mol, XLogP of 2.11, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[amino-[[2-(4-sulfamoylphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 90285833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).