3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[8-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-2-yl]methyl]-2-pyridinyl]propanoic acid

C36H45N7O7S — CID 156756603

IUPAC3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[8-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-2-yl]methyl]-2-pyridinyl]propanoic acid
SMILESCCn1nnc2c(C)c(C(c3cc(CN4CC5(CN(C(=O)OC(C)(C)C)C5)Oc5ncc(C)cc5S4(=O)=O)c(C)cn3)C(C)(C)C(=O)O)ccc21
InChIInChI=1S/C36H45N7O7S/c1-10-43-27-12-11-25(23(4)30(27)39-40-43)29(35(8,9)32(44)45)26-14-24(22(3)16-37-26)17-42-20-36(18-41(19-36)33(46)50-34(5,6)7)49-31-28(51(42,47)48)13-21(2)15-38-31/h11-16,29H,10,17-20H2,1-9H3,(H,44,45)
InChIKeyVUKHPPGPDGTYGK-UHFFFAOYSA-N
MW719.87 g/mol
LogP4.98
Rot. Bonds7

About 3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[8-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-2-yl]methyl]-2-pyridinyl]propanoic acid

3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[8-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-2-yl]methyl]-2-pyridinyl]propanoic acid (PubChem CID 156756603) has the molecular formula C36H45N7O7S and a molecular weight of 719.87 g/mol. Its IUPAC name is 3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[8-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-2-yl]methyl]-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[8-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-2-yl]methyl]-2-pyridinyl]propanoic acid
PubChem CID156756603
Molecular FormulaC36H45N7O7S
Molecular Weight719.87 g/mol
Exact Mass719.31
IUPAC Name3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[8-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-2-yl]methyl]-2-pyridinyl]propanoic acid
SMILESCCn1nnc2c(C)c(C(c3cc(CN4CC5(CN(C(=O)OC(C)(C)C)C5)Oc5ncc(C)cc5S4(=O)=O)c(C)cn3)C(C)(C)C(=O)O)ccc21
InChIInChI=1S/C36H45N7O7S/c1-10-43-27-12-11-25(23(4)30(27)39-40-43)29(35(8,9)32(44)45)26-14-24(22(3)16-37-26)17-42-20-36(18-41(19-36)33(46)50-34(5,6)7)49-31-28(51(42,47)48)13-21(2)15-38-31/h11-16,29H,10,17-20H2,1-9H3,(H,44,45)
InChIKeyVUKHPPGPDGTYGK-UHFFFAOYSA-N
XLogP4.98
TPSA169.94 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.87
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[8-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-2-yl]methyl]-2-pyridinyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[8-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-2-yl]methyl]-2-pyridinyl]propanoic acid?
The IUPAC name of 3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[8-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-2-yl]methyl]-2-pyridinyl]propanoic acid (CID 156756603) is 3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[8-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-2-yl]methyl]-2-pyridinyl]propanoic acid.
What is the SMILES notation for 3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[8-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-2-yl]methyl]-2-pyridinyl]propanoic acid?
The canonical SMILES for 3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[8-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-2-yl]methyl]-2-pyridinyl]propanoic acid is CCn1nnc2c(C)c(C(c3cc(CN4CC5(CN(C(=O)OC(C)(C)C)C5)Oc5ncc(C)cc5S4(=O)=O)c(C)cn3)C(C)(C)C(=O)O)ccc21.
What is the InChIKey of 3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[8-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-2-yl]methyl]-2-pyridinyl]propanoic acid?
The InChIKey is VUKHPPGPDGTYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N7O7S/c1-10-43-27-12-11-25(23(4)30(27)39-40-43)29(35(8,9)32(44)45)26-14-24(22(3)16-37-26)17-42-20-36(18-41(19-36)33(46)50-34(5,6)7)49-31-28(51(42,47)48)13-21(2)15-38-31/h11-16,29H,10,17-20H2,1-9H3,(H,44,45).
What are the key properties of 3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[8-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-2-yl]methyl]-2-pyridinyl]propanoic acid?
3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[8-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-2-yl]methyl]-2-pyridinyl]propanoic acid has a molecular weight of 719.87 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[8-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-2-yl]methyl]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 156756603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).