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

C29H25Cl2N3O3S — CID 20775916

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

3-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(2,3-dihydro-1H-inden-5-yl)amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 20775916) has the molecular formula C29H25Cl2N3O3S and a molecular weight of 566.51 g/mol. Its IUPAC name is 3-[[4-[[[4-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(2,3-dihydro-1H-inden-5-yl)amino]methyl]benzoyl]amino]propanoic acid
• PubChem CID: 20775916
• Molecular Formula: C29H25Cl2N3O3S
• Molecular Weight: 566.51 g/mol
• Exact Mass: 565.10
• IUPAC Name: 3-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(2,3-dihydro-1H-inden-5-yl)amino]methyl]benzoyl]amino]propanoic acid
• SMILES: O=C(O)CCNC(=O)c1ccc(CN(c2ccc3c(c2)CCC3)c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
• InChI: InChI=1S/C29H25Cl2N3O3S/c30-24-11-9-22(15-25(24)31)26-17-38-29(33-26)34(23-10-8-19-2-1-3-21(19)14-23)16-18-4-6-20(7-5-18)28(37)32-13-12-27(35)36/h4-11,14-15,17H,1-3,12-13,16H2,(H,32,37)(H,35,36)
• InChIKey: MDDANNKYTHKAHR-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.51
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[[4-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(2,3-dihydro-1H-inden-5-yl)amino]methyl]benzoyl]amino]propanoic acid (CID 20775916) is 3-[[4-[[[4-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(2,3-dihydro-1H-inden-5-yl)amino]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CN(c2ccc3c(c2)CCC3)c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1.

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

The InChIKey is MDDANNKYTHKAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2N3O3S/c30-24-11-9-22(15-25(24)31)26-17-38-29(33-26)34(23-10-8-19-2-1-3-21(19)14-23)16-18-4-6-20(7-5-18)28(37)32-13-12-27(35)36/h4-11,14-15,17H,1-3,12-13,16H2,(H,32,37)(H,35,36).

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

3-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(2,3-dihydro-1H-inden-5-yl)amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 566.51 g/mol, XLogP of 7.15, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(2,3-dihydro-1H-inden-5-yl)amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20775916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).