(2S)-3-methyl-2-[3-oxo-5-[4-[(5-phenyl-1,3,4-thiadiazole-2-carbonyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid

C28H24N4O4S — CID 67305919

About (2S)-3-methyl-2-[3-oxo-5-[4-[(5-phenyl-1,3,4-thiadiazole-2-carbonyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid

(2S)-3-methyl-2-[3-oxo-5-[4-[(5-phenyl-1,3,4-thiadiazole-2-carbonyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid (PubChem CID 67305919) has the molecular formula C28H24N4O4S and a molecular weight of 512.59 g/mol. Its IUPAC name is (2S)-3-methyl-2-[3-oxo-5-[4-[(5-phenyl-1,3,4-thiadiazole-2-carbonyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid.

Molecular Properties

• Compound Name: (2S)-3-methyl-2-[3-oxo-5-[4-[(5-phenyl-1,3,4-thiadiazole-2-carbonyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid
• PubChem CID: 67305919
• Molecular Formula: C28H24N4O4S
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.15
• IUPAC Name: (2S)-3-methyl-2-[3-oxo-5-[4-[(5-phenyl-1,3,4-thiadiazole-2-carbonyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid
• SMILES: CC(C)[C@@H](C(=O)O)N1Cc2ccc(-c3ccc(NC(=O)c4nnc(-c5ccccc5)s4)cc3)cc2C1=O
• InChI: InChI=1S/C28H24N4O4S/c1-16(2)23(28(35)36)32-15-20-9-8-19(14-22(20)27(32)34)17-10-12-21(13-11-17)29-24(33)26-31-30-25(37-26)18-6-4-3-5-7-18/h3-14,16,23H,15H2,1-2H3,(H,29,33)(H,35,36)/t23-/m0/s1
• InChIKey: RFGAPYZQRUQAKU-QHCPKHFHSA-N
• XLogP: 5.19
• TPSA: 112.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[3-oxo-5-[4-[(5-phenyl-1,3,4-thiadiazole-2-carbonyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid?

The IUPAC name of (2S)-3-methyl-2-[3-oxo-5-[4-[(5-phenyl-1,3,4-thiadiazole-2-carbonyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid (CID 67305919) is (2S)-3-methyl-2-[3-oxo-5-[4-[(5-phenyl-1,3,4-thiadiazole-2-carbonyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid.

What is the SMILES notation for (2S)-3-methyl-2-[3-oxo-5-[4-[(5-phenyl-1,3,4-thiadiazole-2-carbonyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid?

The canonical SMILES for (2S)-3-methyl-2-[3-oxo-5-[4-[(5-phenyl-1,3,4-thiadiazole-2-carbonyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid is CC(C)[C@@H](C(=O)O)N1Cc2ccc(-c3ccc(NC(=O)c4nnc(-c5ccccc5)s4)cc3)cc2C1=O.

What is the InChIKey of (2S)-3-methyl-2-[3-oxo-5-[4-[(5-phenyl-1,3,4-thiadiazole-2-carbonyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid?

The InChIKey is RFGAPYZQRUQAKU-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H24N4O4S/c1-16(2)23(28(35)36)32-15-20-9-8-19(14-22(20)27(32)34)17-10-12-21(13-11-17)29-24(33)26-31-30-25(37-26)18-6-4-3-5-7-18/h3-14,16,23H,15H2,1-2H3,(H,29,33)(H,35,36)/t23-/m0/s1.

What are the key properties of (2S)-3-methyl-2-[3-oxo-5-[4-[(5-phenyl-1,3,4-thiadiazole-2-carbonyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid?

(2S)-3-methyl-2-[3-oxo-5-[4-[(5-phenyl-1,3,4-thiadiazole-2-carbonyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid has a molecular weight of 512.59 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-methyl-2-[3-oxo-5-[4-[(5-phenyl-1,3,4-thiadiazole-2-carbonyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid is sourced from PubChem (CID 67305919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).