phenyl (E,3S)-3-[[(2S)-3-(4-methylphenyl)-2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]propanoyl]amino]-5-phenylpent-1-ene-1-sulfonate

C33H33N3O6S — CID 164611328

About phenyl (E,3S)-3-[[(2S)-3-(4-methylphenyl)-2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]propanoyl]amino]-5-phenylpent-1-ene-1-sulfonate

phenyl (E,3S)-3-[[(2S)-3-(4-methylphenyl)-2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]propanoyl]amino]-5-phenylpent-1-ene-1-sulfonate (PubChem CID 164611328) has the molecular formula C33H33N3O6S and a molecular weight of 599.71 g/mol. Its IUPAC name is phenyl (E,3S)-3-[[(2S)-3-(4-methylphenyl)-2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]propanoyl]amino]-5-phenylpent-1-ene-1-sulfonate.

Molecular Properties

• Compound Name: phenyl (E,3S)-3-[[(2S)-3-(4-methylphenyl)-2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]propanoyl]amino]-5-phenylpent-1-ene-1-sulfonate
• PubChem CID: 164611328
• Molecular Formula: C33H33N3O6S
• Molecular Weight: 599.71 g/mol
• Exact Mass: 599.21
• IUPAC Name: phenyl (E,3S)-3-[[(2S)-3-(4-methylphenyl)-2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]propanoyl]amino]-5-phenylpent-1-ene-1-sulfonate
• SMILES: Cc1ccc(C[C@H](NC(=O)c2cc[n+]([O-])cc2)C(=O)N[C@H](/C=C/S(=O)(=O)Oc2ccccc2)CCc2ccccc2)cc1
• InChI: InChI=1S/C33H33N3O6S/c1-25-12-14-27(15-13-25)24-31(35-32(37)28-18-21-36(39)22-19-28)33(38)34-29(17-16-26-8-4-2-5-9-26)20-23-43(40,41)42-30-10-6-3-7-11-30/h2-15,18-23,29,31H,16-17,24H2,1H3,(H,34,38)(H,35,37)/b23-20+/t29-,31-/m0/s1
• InChIKey: UXBOFZDGJIYVHK-KOUGTPQRSA-N
• XLogP: 4.01
• TPSA: 128.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.71
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of phenyl (E,3S)-3-[[(2S)-3-(4-methylphenyl)-2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]propanoyl]amino]-5-phenylpent-1-ene-1-sulfonate?

The IUPAC name of phenyl (E,3S)-3-[[(2S)-3-(4-methylphenyl)-2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]propanoyl]amino]-5-phenylpent-1-ene-1-sulfonate (CID 164611328) is phenyl (E,3S)-3-[[(2S)-3-(4-methylphenyl)-2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]propanoyl]amino]-5-phenylpent-1-ene-1-sulfonate.

What is the SMILES notation for phenyl (E,3S)-3-[[(2S)-3-(4-methylphenyl)-2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]propanoyl]amino]-5-phenylpent-1-ene-1-sulfonate?

The canonical SMILES for phenyl (E,3S)-3-[[(2S)-3-(4-methylphenyl)-2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]propanoyl]amino]-5-phenylpent-1-ene-1-sulfonate is Cc1ccc(C[C@H](NC(=O)c2cc[n+]([O-])cc2)C(=O)N[C@H](/C=C/S(=O)(=O)Oc2ccccc2)CCc2ccccc2)cc1.

What is the InChIKey of phenyl (E,3S)-3-[[(2S)-3-(4-methylphenyl)-2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]propanoyl]amino]-5-phenylpent-1-ene-1-sulfonate?

The InChIKey is UXBOFZDGJIYVHK-KOUGTPQRSA-N. The full InChI is InChI=1S/C33H33N3O6S/c1-25-12-14-27(15-13-25)24-31(35-32(37)28-18-21-36(39)22-19-28)33(38)34-29(17-16-26-8-4-2-5-9-26)20-23-43(40,41)42-30-10-6-3-7-11-30/h2-15,18-23,29,31H,16-17,24H2,1H3,(H,34,38)(H,35,37)/b23-20+/t29-,31-/m0/s1.

What are the key properties of phenyl (E,3S)-3-[[(2S)-3-(4-methylphenyl)-2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]propanoyl]amino]-5-phenylpent-1-ene-1-sulfonate?

phenyl (E,3S)-3-[[(2S)-3-(4-methylphenyl)-2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]propanoyl]amino]-5-phenylpent-1-ene-1-sulfonate has a molecular weight of 599.71 g/mol, XLogP of 4.01, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl (E,3S)-3-[[(2S)-3-(4-methylphenyl)-2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]propanoyl]amino]-5-phenylpent-1-ene-1-sulfonate is sourced from PubChem (CID 164611328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).