3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid

C32H38N6O6S — CID 146372590

IUPAC3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
SMILESCCn1nnc2c(C)c(C(c3ccc(C)c(CN4CC5(CCOCC5)Oc5ncccc5S4(=O)=O)n3)C(C)(C)C(=O)O)ccc21
InChIInChI=1S/C32H38N6O6S/c1-6-38-25-12-10-22(21(3)28(25)35-36-38)27(31(4,5)30(39)40)23-11-9-20(2)24(34-23)18-37-19-32(13-16-43-17-14-32)44-29-26(45(37,41)42)8-7-15-33-29/h7-12,15,27H,6,13-14,16-19H2,1-5H3,(H,39,40)
InChIKeyJREUAQQZAYIBSX-UHFFFAOYSA-N
MW634.76 g/mol
LogP4.23
Rot. Bonds7

About 3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid

3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid (PubChem CID 146372590) has the molecular formula C32H38N6O6S and a molecular weight of 634.76 g/mol. Its IUPAC name is 3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
PubChem CID146372590
Molecular FormulaC32H38N6O6S
Molecular Weight634.76 g/mol
Exact Mass634.26
IUPAC Name3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
SMILESCCn1nnc2c(C)c(C(c3ccc(C)c(CN4CC5(CCOCC5)Oc5ncccc5S4(=O)=O)n3)C(C)(C)C(=O)O)ccc21
InChIInChI=1S/C32H38N6O6S/c1-6-38-25-12-10-22(21(3)28(25)35-36-38)27(31(4,5)30(39)40)23-11-9-20(2)24(34-23)18-37-19-32(13-16-43-17-14-32)44-29-26(45(37,41)42)8-7-15-33-29/h7-12,15,27H,6,13-14,16-19H2,1-5H3,(H,39,40)
InChIKeyJREUAQQZAYIBSX-UHFFFAOYSA-N
XLogP4.23
TPSA149.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.76
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid (CID 146372590) is 3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid is CCn1nnc2c(C)c(C(c3ccc(C)c(CN4CC5(CCOCC5)Oc5ncccc5S4(=O)=O)n3)C(C)(C)C(=O)O)ccc21.
What is the InChIKey of 3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid?
The InChIKey is JREUAQQZAYIBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O6S/c1-6-38-25-12-10-22(21(3)28(25)35-36-38)27(31(4,5)30(39)40)23-11-9-20(2)24(34-23)18-37-19-32(13-16-43-17-14-32)44-29-26(45(37,41)42)8-7-15-33-29/h7-12,15,27H,6,13-14,16-19H2,1-5H3,(H,39,40).
What are the key properties of 3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid?
3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid has a molecular weight of 634.76 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 146372590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).