4-[[4-amino-5-[4-[3-[(3-methoxybenzoyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamoylamino]butanoic acid

C25H24N6O5S2 — CID 21357878

About 4-[[4-amino-5-[4-[3-[(3-methoxybenzoyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamoylamino]butanoic acid

4-[[4-amino-5-[4-[3-[(3-methoxybenzoyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamoylamino]butanoic acid (PubChem CID 21357878) has the molecular formula C25H24N6O5S2 and a molecular weight of 552.64 g/mol. Its IUPAC name is 4-[[4-amino-5-[4-[3-[(3-methoxybenzoyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamoylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[4-amino-5-[4-[3-[(3-methoxybenzoyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamoylamino]butanoic acid
• PubChem CID: 21357878
• Molecular Formula: C25H24N6O5S2
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.12
• IUPAC Name: 4-[[4-amino-5-[4-[3-[(3-methoxybenzoyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamoylamino]butanoic acid
• SMILES: COc1cccc(C(=O)Nc2cccc(-c3csc(-c4sc(NC(=O)NCCCC(=O)O)nc4N)n3)c2)c1
• InChI: InChI=1S/C25H24N6O5S2/c1-36-17-8-3-6-15(12-17)22(34)28-16-7-2-5-14(11-16)18-13-37-23(29-18)20-21(26)30-25(38-20)31-24(35)27-10-4-9-19(32)33/h2-3,5-8,11-13H,4,9-10,26H2,1H3,(H,28,34)(H,32,33)(H2,27,30,31,35)
• InChIKey: XSFNCSUXSALWHP-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 168.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-[4-[3-[(3-methoxybenzoyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamoylamino]butanoic acid?

The IUPAC name of 4-[[4-amino-5-[4-[3-[(3-methoxybenzoyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamoylamino]butanoic acid (CID 21357878) is 4-[[4-amino-5-[4-[3-[(3-methoxybenzoyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamoylamino]butanoic acid.

What is the SMILES notation for 4-[[4-amino-5-[4-[3-[(3-methoxybenzoyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamoylamino]butanoic acid?

The canonical SMILES for 4-[[4-amino-5-[4-[3-[(3-methoxybenzoyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamoylamino]butanoic acid is COc1cccc(C(=O)Nc2cccc(-c3csc(-c4sc(NC(=O)NCCCC(=O)O)nc4N)n3)c2)c1.

What is the InChIKey of 4-[[4-amino-5-[4-[3-[(3-methoxybenzoyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamoylamino]butanoic acid?

The InChIKey is XSFNCSUXSALWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O5S2/c1-36-17-8-3-6-15(12-17)22(34)28-16-7-2-5-14(11-16)18-13-37-23(29-18)20-21(26)30-25(38-20)31-24(35)27-10-4-9-19(32)33/h2-3,5-8,11-13H,4,9-10,26H2,1H3,(H,28,34)(H,32,33)(H2,27,30,31,35).

What are the key properties of 4-[[4-amino-5-[4-[3-[(3-methoxybenzoyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamoylamino]butanoic acid?

4-[[4-amino-5-[4-[3-[(3-methoxybenzoyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamoylamino]butanoic acid has a molecular weight of 552.64 g/mol, XLogP of 4.76, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-amino-5-[4-[3-[(3-methoxybenzoyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamoylamino]butanoic acid is sourced from PubChem (CID 21357878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).