3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid

C32H35N5O6S — CID 169261789

About 3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid

3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid (PubChem CID 169261789) has the molecular formula C32H35N5O6S and a molecular weight of 617.73 g/mol. Its IUPAC name is 3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid
• PubChem CID: 169261789
• Molecular Formula: C32H35N5O6S
• Molecular Weight: 617.73 g/mol
• Exact Mass: 617.23
• IUPAC Name: 3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid
• SMILES: Cc1c(C(CC(=O)O)c2cc3c(c(CN4CC5(CCOCC5)Oc5ncccc5S4(=O)=O)c2)CCC3)ccc2c1nnn2C
• InChI: InChI=1S/C32H35N5O6S/c1-20-24(8-9-27-30(20)34-35-36(27)2)26(17-29(38)39)22-15-21-5-3-6-25(21)23(16-22)18-37-19-32(10-13-42-14-11-32)43-31-28(44(37,40)41)7-4-12-33-31/h4,7-9,12,15-16,26H,3,5-6,10-11,13-14,17-19H2,1-2H3,(H,38,39)
• InChIKey: LHNSTASBNQYNPF-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 136.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.73
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid?

The IUPAC name of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid (CID 169261789) is 3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid.

What is the SMILES notation for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid?

The canonical SMILES for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid is Cc1c(C(CC(=O)O)c2cc3c(c(CN4CC5(CCOCC5)Oc5ncccc5S4(=O)=O)c2)CCC3)ccc2c1nnn2C.

What is the InChIKey of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid?

The InChIKey is LHNSTASBNQYNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O6S/c1-20-24(8-9-27-30(20)34-35-36(27)2)26(17-29(38)39)22-15-21-5-3-6-25(21)23(16-22)18-37-19-32(10-13-42-14-11-32)43-31-28(44(37,40)41)7-4-12-33-31/h4,7-9,12,15-16,26H,3,5-6,10-11,13-14,17-19H2,1-2H3,(H,38,39).

What are the key properties of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid?

3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid has a molecular weight of 617.73 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid is sourced from PubChem (CID 169261789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).