4-[[[(2R)-2-[[amino-[[2-[3-[methyl(sulfino)amino]phenyl]acetyl]amino]methylidene]amino]-3-cyclohexylpropanoyl]amino]methyl]-1-fluoro-2-methoxybenzene

C27H36FN5O5S — CID 118576378

About 4-[[[(2R)-2-[[amino-[[2-[3-[methyl(sulfino)amino]phenyl]acetyl]amino]methylidene]amino]-3-cyclohexylpropanoyl]amino]methyl]-1-fluoro-2-methoxybenzene

4-[[[(2R)-2-[[amino-[[2-[3-[methyl(sulfino)amino]phenyl]acetyl]amino]methylidene]amino]-3-cyclohexylpropanoyl]amino]methyl]-1-fluoro-2-methoxybenzene (PubChem CID 118576378) has the molecular formula C27H36FN5O5S and a molecular weight of 561.68 g/mol. Its IUPAC name is 4-[[[(2R)-2-[[amino-[[2-[3-[methyl(sulfino)amino]phenyl]acetyl]amino]methylidene]amino]-3-cyclohexylpropanoyl]amino]methyl]-1-fluoro-2-methoxybenzene.

Molecular Properties

• Compound Name: 4-[[[(2R)-2-[[amino-[[2-[3-[methyl(sulfino)amino]phenyl]acetyl]amino]methylidene]amino]-3-cyclohexylpropanoyl]amino]methyl]-1-fluoro-2-methoxybenzene
• PubChem CID: 118576378
• Molecular Formula: C27H36FN5O5S
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.24
• IUPAC Name: 4-[[[(2R)-2-[[amino-[[2-[3-[methyl(sulfino)amino]phenyl]acetyl]amino]methylidene]amino]-3-cyclohexylpropanoyl]amino]methyl]-1-fluoro-2-methoxybenzene
• SMILES: COc1cc(CNC(=O)[C@@H](CC2CCCCC2)/N=C(\N)NC(=O)Cc2cccc(N(C)S(=O)O)c2)ccc1F
• InChI: InChI=1S/C27H36FN5O5S/c1-33(39(36)37)21-10-6-9-19(13-21)16-25(34)32-27(29)31-23(14-18-7-4-3-5-8-18)26(35)30-17-20-11-12-22(28)24(15-20)38-2/h6,9-13,15,18,23H,3-5,7-8,14,16-17H2,1-2H3,(H,30,35)(H,36,37)(H3,29,31,32,34)/t23-/m1/s1
• InChIKey: FGOMLBKNMVPCDF-HSZRJFAPSA-N
• XLogP: 3.04
• TPSA: 146.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2R)-2-[[amino-[[2-[3-[methyl(sulfino)amino]phenyl]acetyl]amino]methylidene]amino]-3-cyclohexylpropanoyl]amino]methyl]-1-fluoro-2-methoxybenzene?

The IUPAC name of 4-[[[(2R)-2-[[amino-[[2-[3-[methyl(sulfino)amino]phenyl]acetyl]amino]methylidene]amino]-3-cyclohexylpropanoyl]amino]methyl]-1-fluoro-2-methoxybenzene (CID 118576378) is 4-[[[(2R)-2-[[amino-[[2-[3-[methyl(sulfino)amino]phenyl]acetyl]amino]methylidene]amino]-3-cyclohexylpropanoyl]amino]methyl]-1-fluoro-2-methoxybenzene.

What is the SMILES notation for 4-[[[(2R)-2-[[amino-[[2-[3-[methyl(sulfino)amino]phenyl]acetyl]amino]methylidene]amino]-3-cyclohexylpropanoyl]amino]methyl]-1-fluoro-2-methoxybenzene?

The canonical SMILES for 4-[[[(2R)-2-[[amino-[[2-[3-[methyl(sulfino)amino]phenyl]acetyl]amino]methylidene]amino]-3-cyclohexylpropanoyl]amino]methyl]-1-fluoro-2-methoxybenzene is COc1cc(CNC(=O)[C@@H](CC2CCCCC2)/N=C(\N)NC(=O)Cc2cccc(N(C)S(=O)O)c2)ccc1F.

What is the InChIKey of 4-[[[(2R)-2-[[amino-[[2-[3-[methyl(sulfino)amino]phenyl]acetyl]amino]methylidene]amino]-3-cyclohexylpropanoyl]amino]methyl]-1-fluoro-2-methoxybenzene?

The InChIKey is FGOMLBKNMVPCDF-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H36FN5O5S/c1-33(39(36)37)21-10-6-9-19(13-21)16-25(34)32-27(29)31-23(14-18-7-4-3-5-8-18)26(35)30-17-20-11-12-22(28)24(15-20)38-2/h6,9-13,15,18,23H,3-5,7-8,14,16-17H2,1-2H3,(H,30,35)(H,36,37)(H3,29,31,32,34)/t23-/m1/s1.

What are the key properties of 4-[[[(2R)-2-[[amino-[[2-[3-[methyl(sulfino)amino]phenyl]acetyl]amino]methylidene]amino]-3-cyclohexylpropanoyl]amino]methyl]-1-fluoro-2-methoxybenzene?

4-[[[(2R)-2-[[amino-[[2-[3-[methyl(sulfino)amino]phenyl]acetyl]amino]methylidene]amino]-3-cyclohexylpropanoyl]amino]methyl]-1-fluoro-2-methoxybenzene has a molecular weight of 561.68 g/mol, XLogP of 3.04, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[(2R)-2-[[amino-[[2-[3-[methyl(sulfino)amino]phenyl]acetyl]amino]methylidene]amino]-3-cyclohexylpropanoyl]amino]methyl]-1-fluoro-2-methoxybenzene is sourced from PubChem (CID 118576378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).