3-[[4-[[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-(2,3-dihydro-1H-inden-5-yl)amino]methyl]benzoyl]amino]propanoic acid

C30H26N4O3S — CID 20776001

About 3-[[4-[[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-(2,3-dihydro-1H-inden-5-yl)amino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-(2,3-dihydro-1H-inden-5-yl)amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 20776001) has the molecular formula C30H26N4O3S and a molecular weight of 522.63 g/mol. Its IUPAC name is 3-[[4-[[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-(2,3-dihydro-1H-inden-5-yl)amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-(2,3-dihydro-1H-inden-5-yl)amino]methyl]benzoyl]amino]propanoic acid
• PubChem CID: 20776001
• Molecular Formula: C30H26N4O3S
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.17
• IUPAC Name: 3-[[4-[[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-(2,3-dihydro-1H-inden-5-yl)amino]methyl]benzoyl]amino]propanoic acid
• SMILES: N#Cc1ccc(-c2csc(N(Cc3ccc(C(=O)NCCC(=O)O)cc3)c3ccc4c(c3)CCC4)n2)cc1
• InChI: InChI=1S/C30H26N4O3S/c31-17-20-4-8-23(9-5-20)27-19-38-30(33-27)34(26-13-12-22-2-1-3-25(22)16-26)18-21-6-10-24(11-7-21)29(37)32-15-14-28(35)36/h4-13,16,19H,1-3,14-15,18H2,(H,32,37)(H,35,36)
• InChIKey: WGJHIJPUNOVOEU-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 106.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-(2,3-dihydro-1H-inden-5-yl)amino]methyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-(2,3-dihydro-1H-inden-5-yl)amino]methyl]benzoyl]amino]propanoic acid (CID 20776001) is 3-[[4-[[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-(2,3-dihydro-1H-inden-5-yl)amino]methyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-(2,3-dihydro-1H-inden-5-yl)amino]methyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-(2,3-dihydro-1H-inden-5-yl)amino]methyl]benzoyl]amino]propanoic acid is N#Cc1ccc(-c2csc(N(Cc3ccc(C(=O)NCCC(=O)O)cc3)c3ccc4c(c3)CCC4)n2)cc1.

What is the InChIKey of 3-[[4-[[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-(2,3-dihydro-1H-inden-5-yl)amino]methyl]benzoyl]amino]propanoic acid?

The InChIKey is WGJHIJPUNOVOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O3S/c31-17-20-4-8-23(9-5-20)27-19-38-30(33-27)34(26-13-12-22-2-1-3-25(22)16-26)18-21-6-10-24(11-7-21)29(37)32-15-14-28(35)36/h4-13,16,19H,1-3,14-15,18H2,(H,32,37)(H,35,36).

What are the key properties of 3-[[4-[[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-(2,3-dihydro-1H-inden-5-yl)amino]methyl]benzoyl]amino]propanoic acid?

3-[[4-[[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-(2,3-dihydro-1H-inden-5-yl)amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 522.63 g/mol, XLogP of 5.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-(2,3-dihydro-1H-inden-5-yl)amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20776001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).