(2S)-3-[[5-[4-(2,5-dihydro-1H-imidazol-2-ylamino)butyl]-1,3,4-thiadiazole-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C22H31N7O5S2 — CID 20638429

About (2S)-3-[[5-[4-(2,5-dihydro-1H-imidazol-2-ylamino)butyl]-1,3,4-thiadiazole-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

(2S)-3-[[5-[4-(2,5-dihydro-1H-imidazol-2-ylamino)butyl]-1,3,4-thiadiazole-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 20638429) has the molecular formula C22H31N7O5S2 and a molecular weight of 537.67 g/mol. Its IUPAC name is (2S)-3-[[5-[4-(2,5-dihydro-1H-imidazol-2-ylamino)butyl]-1,3,4-thiadiazole-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[[5-[4-(2,5-dihydro-1H-imidazol-2-ylamino)butyl]-1,3,4-thiadiazole-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
• PubChem CID: 20638429
• Molecular Formula: C22H31N7O5S2
• Molecular Weight: 537.67 g/mol
• Exact Mass: 537.18
• IUPAC Name: (2S)-3-[[5-[4-(2,5-dihydro-1H-imidazol-2-ylamino)butyl]-1,3,4-thiadiazole-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
• SMILES: Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2nnc(CCCCNC3N=CCN3)s2)C(=O)O)c(C)c1
• InChI: InChI=1S/C22H31N7O5S2/c1-13-10-14(2)18(15(3)11-13)36(33,34)29-16(21(31)32)12-26-19(30)20-28-27-17(35-20)6-4-5-7-23-22-24-8-9-25-22/h8,10-11,16,22-23,25,29H,4-7,9,12H2,1-3H3,(H,26,30)(H,31,32)/t16-,22?/m0/s1
• InChIKey: RFEPKXCQEWAPFR-CISYCMJJSA-N
• XLogP: 0.49
• TPSA: 174.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.67
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[5-[4-(2,5-dihydro-1H-imidazol-2-ylamino)butyl]-1,3,4-thiadiazole-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The IUPAC name of (2S)-3-[[5-[4-(2,5-dihydro-1H-imidazol-2-ylamino)butyl]-1,3,4-thiadiazole-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 20638429) is (2S)-3-[[5-[4-(2,5-dihydro-1H-imidazol-2-ylamino)butyl]-1,3,4-thiadiazole-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[[5-[4-(2,5-dihydro-1H-imidazol-2-ylamino)butyl]-1,3,4-thiadiazole-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The canonical SMILES for (2S)-3-[[5-[4-(2,5-dihydro-1H-imidazol-2-ylamino)butyl]-1,3,4-thiadiazole-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2nnc(CCCCNC3N=CCN3)s2)C(=O)O)c(C)c1.

What is the InChIKey of (2S)-3-[[5-[4-(2,5-dihydro-1H-imidazol-2-ylamino)butyl]-1,3,4-thiadiazole-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The InChIKey is RFEPKXCQEWAPFR-CISYCMJJSA-N. The full InChI is InChI=1S/C22H31N7O5S2/c1-13-10-14(2)18(15(3)11-13)36(33,34)29-16(21(31)32)12-26-19(30)20-28-27-17(35-20)6-4-5-7-23-22-24-8-9-25-22/h8,10-11,16,22-23,25,29H,4-7,9,12H2,1-3H3,(H,26,30)(H,31,32)/t16-,22?/m0/s1.

What are the key properties of (2S)-3-[[5-[4-(2,5-dihydro-1H-imidazol-2-ylamino)butyl]-1,3,4-thiadiazole-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

(2S)-3-[[5-[4-(2,5-dihydro-1H-imidazol-2-ylamino)butyl]-1,3,4-thiadiazole-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 537.67 g/mol, XLogP of 0.49, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[5-[4-(2,5-dihydro-1H-imidazol-2-ylamino)butyl]-1,3,4-thiadiazole-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 20638429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).