3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)thiophene-2-carbonyl]amino]acetyl]amino]propanoic acid

C19H19Cl2N5O5S — CID 23437673

About 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)thiophene-2-carbonyl]amino]acetyl]amino]propanoic acid

3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)thiophene-2-carbonyl]amino]acetyl]amino]propanoic acid (PubChem CID 23437673) has the molecular formula C19H19Cl2N5O5S and a molecular weight of 500.36 g/mol. Its IUPAC name is 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)thiophene-2-carbonyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)thiophene-2-carbonyl]amino]acetyl]amino]propanoic acid
• PubChem CID: 23437673
• Molecular Formula: C19H19Cl2N5O5S
• Molecular Weight: 500.36 g/mol
• Exact Mass: 499.05
• IUPAC Name: 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)thiophene-2-carbonyl]amino]acetyl]amino]propanoic acid
• SMILES: O=C(O)CC(NC(=O)CNC(=O)c1cc(NC2=NCCN2)cs1)c1cc(Cl)cc(Cl)c1O
• InChI: InChI=1S/C19H19Cl2N5O5S/c20-9-3-11(17(30)12(21)4-9)13(6-16(28)29)26-15(27)7-24-18(31)14-5-10(8-32-14)25-19-22-1-2-23-19/h3-5,8,13,30H,1-2,6-7H2,(H,24,31)(H,26,27)(H,28,29)(H2,22,23,25)
• InChIKey: NJXMZKOKIFMMRX-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 152.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.36
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)thiophene-2-carbonyl]amino]acetyl]amino]propanoic acid?

The IUPAC name of 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)thiophene-2-carbonyl]amino]acetyl]amino]propanoic acid (CID 23437673) is 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)thiophene-2-carbonyl]amino]acetyl]amino]propanoic acid.

What is the SMILES notation for 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)thiophene-2-carbonyl]amino]acetyl]amino]propanoic acid?

The canonical SMILES for 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)thiophene-2-carbonyl]amino]acetyl]amino]propanoic acid is O=C(O)CC(NC(=O)CNC(=O)c1cc(NC2=NCCN2)cs1)c1cc(Cl)cc(Cl)c1O.

What is the InChIKey of 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)thiophene-2-carbonyl]amino]acetyl]amino]propanoic acid?

The InChIKey is NJXMZKOKIFMMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N5O5S/c20-9-3-11(17(30)12(21)4-9)13(6-16(28)29)26-15(27)7-24-18(31)14-5-10(8-32-14)25-19-22-1-2-23-19/h3-5,8,13,30H,1-2,6-7H2,(H,24,31)(H,26,27)(H,28,29)(H2,22,23,25).

What are the key properties of 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)thiophene-2-carbonyl]amino]acetyl]amino]propanoic acid?

3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)thiophene-2-carbonyl]amino]acetyl]amino]propanoic acid has a molecular weight of 500.36 g/mol, XLogP of 2.19, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)thiophene-2-carbonyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 23437673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).