4-[[[4-[4-[(4-heptan-4-yl-N-propan-2-ylanilino)methyl]phenyl]-1,3-thiazol-2-yl]methyl-(2-methylpropyl)carbamoyl]amino]benzoic acid

C39H50N4O3S — CID 23080457

About 4-[[[4-[4-[(4-heptan-4-yl-N-propan-2-ylanilino)methyl]phenyl]-1,3-thiazol-2-yl]methyl-(2-methylpropyl)carbamoyl]amino]benzoic acid

4-[[[4-[4-[(4-heptan-4-yl-N-propan-2-ylanilino)methyl]phenyl]-1,3-thiazol-2-yl]methyl-(2-methylpropyl)carbamoyl]amino]benzoic acid (PubChem CID 23080457) has the molecular formula C39H50N4O3S and a molecular weight of 654.92 g/mol. Its IUPAC name is 4-[[[4-[4-[(4-heptan-4-yl-N-propan-2-ylanilino)methyl]phenyl]-1,3-thiazol-2-yl]methyl-(2-methylpropyl)carbamoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[4-[4-[(4-heptan-4-yl-N-propan-2-ylanilino)methyl]phenyl]-1,3-thiazol-2-yl]methyl-(2-methylpropyl)carbamoyl]amino]benzoic acid
• PubChem CID: 23080457
• Molecular Formula: C39H50N4O3S
• Molecular Weight: 654.92 g/mol
• Exact Mass: 654.36
• IUPAC Name: 4-[[[4-[4-[(4-heptan-4-yl-N-propan-2-ylanilino)methyl]phenyl]-1,3-thiazol-2-yl]methyl-(2-methylpropyl)carbamoyl]amino]benzoic acid
• SMILES: CCCC(CCC)c1ccc(N(Cc2ccc(-c3csc(CN(CC(C)C)C(=O)Nc4ccc(C(=O)O)cc4)n3)cc2)C(C)C)cc1
• InChI: InChI=1S/C39H50N4O3S/c1-7-9-30(10-8-2)31-17-21-35(22-18-31)43(28(5)6)24-29-11-13-32(14-12-29)36-26-47-37(41-36)25-42(23-27(3)4)39(46)40-34-19-15-33(16-20-34)38(44)45/h11-22,26-28,30H,7-10,23-25H2,1-6H3,(H,40,46)(H,44,45)
• InChIKey: FOKLRYJMBWYLAV-UHFFFAOYSA-N
• XLogP: 10.30
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.92
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[4-[(4-heptan-4-yl-N-propan-2-ylanilino)methyl]phenyl]-1,3-thiazol-2-yl]methyl-(2-methylpropyl)carbamoyl]amino]benzoic acid?

The IUPAC name of 4-[[[4-[4-[(4-heptan-4-yl-N-propan-2-ylanilino)methyl]phenyl]-1,3-thiazol-2-yl]methyl-(2-methylpropyl)carbamoyl]amino]benzoic acid (CID 23080457) is 4-[[[4-[4-[(4-heptan-4-yl-N-propan-2-ylanilino)methyl]phenyl]-1,3-thiazol-2-yl]methyl-(2-methylpropyl)carbamoyl]amino]benzoic acid.

What is the SMILES notation for 4-[[[4-[4-[(4-heptan-4-yl-N-propan-2-ylanilino)methyl]phenyl]-1,3-thiazol-2-yl]methyl-(2-methylpropyl)carbamoyl]amino]benzoic acid?

The canonical SMILES for 4-[[[4-[4-[(4-heptan-4-yl-N-propan-2-ylanilino)methyl]phenyl]-1,3-thiazol-2-yl]methyl-(2-methylpropyl)carbamoyl]amino]benzoic acid is CCCC(CCC)c1ccc(N(Cc2ccc(-c3csc(CN(CC(C)C)C(=O)Nc4ccc(C(=O)O)cc4)n3)cc2)C(C)C)cc1.

What is the InChIKey of 4-[[[4-[4-[(4-heptan-4-yl-N-propan-2-ylanilino)methyl]phenyl]-1,3-thiazol-2-yl]methyl-(2-methylpropyl)carbamoyl]amino]benzoic acid?

The InChIKey is FOKLRYJMBWYLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N4O3S/c1-7-9-30(10-8-2)31-17-21-35(22-18-31)43(28(5)6)24-29-11-13-32(14-12-29)36-26-47-37(41-36)25-42(23-27(3)4)39(46)40-34-19-15-33(16-20-34)38(44)45/h11-22,26-28,30H,7-10,23-25H2,1-6H3,(H,40,46)(H,44,45).

What are the key properties of 4-[[[4-[4-[(4-heptan-4-yl-N-propan-2-ylanilino)methyl]phenyl]-1,3-thiazol-2-yl]methyl-(2-methylpropyl)carbamoyl]amino]benzoic acid?

4-[[[4-[4-[(4-heptan-4-yl-N-propan-2-ylanilino)methyl]phenyl]-1,3-thiazol-2-yl]methyl-(2-methylpropyl)carbamoyl]amino]benzoic acid has a molecular weight of 654.92 g/mol, XLogP of 10.30, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[4-[4-[(4-heptan-4-yl-N-propan-2-ylanilino)methyl]phenyl]-1,3-thiazol-2-yl]methyl-(2-methylpropyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 23080457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).