3-[[4-[[2-(4-chlorophenyl)ethyl-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid

C31H30ClN3O5S — CID 20775821

About 3-[[4-[[2-(4-chlorophenyl)ethyl-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[2-(4-chlorophenyl)ethyl-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 20775821) has the molecular formula C31H30ClN3O5S and a molecular weight of 592.12 g/mol. Its IUPAC name is 3-[[4-[[2-(4-chlorophenyl)ethyl-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[2-(4-chlorophenyl)ethyl-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
• PubChem CID: 20775821
• Molecular Formula: C31H30ClN3O5S
• Molecular Weight: 592.12 g/mol
• Exact Mass: 591.16
• IUPAC Name: 3-[[4-[[2-(4-chlorophenyl)ethyl-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
• SMILES: O=C(O)CCNC(=O)c1ccc(CN(CCc2ccc(Cl)cc2)c2nc(-c3ccc4c(c3)OCCCO4)cs2)cc1
• InChI: InChI=1S/C31H30ClN3O5S/c32-25-9-4-21(5-10-25)13-15-35(19-22-2-6-23(7-3-22)30(38)33-14-12-29(36)37)31-34-26(20-41-31)24-8-11-27-28(18-24)40-17-1-16-39-27/h2-11,18,20H,1,12-17,19H2,(H,33,38)(H,36,37)
• InChIKey: LRXLQMMSXPFGRZ-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.12
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-(4-chlorophenyl)ethyl-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[[2-(4-chlorophenyl)ethyl-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid (CID 20775821) is 3-[[4-[[2-(4-chlorophenyl)ethyl-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[[2-(4-chlorophenyl)ethyl-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[[2-(4-chlorophenyl)ethyl-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CN(CCc2ccc(Cl)cc2)c2nc(-c3ccc4c(c3)OCCCO4)cs2)cc1.

What is the InChIKey of 3-[[4-[[2-(4-chlorophenyl)ethyl-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid?

The InChIKey is LRXLQMMSXPFGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN3O5S/c32-25-9-4-21(5-10-25)13-15-35(19-22-2-6-23(7-3-22)30(38)33-14-12-29(36)37)31-34-26(20-41-31)24-8-11-27-28(18-24)40-17-1-16-39-27/h2-11,18,20H,1,12-17,19H2,(H,33,38)(H,36,37).

What are the key properties of 3-[[4-[[2-(4-chlorophenyl)ethyl-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid?

3-[[4-[[2-(4-chlorophenyl)ethyl-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 592.12 g/mol, XLogP of 6.08, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[2-(4-chlorophenyl)ethyl-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20775821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).