3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid

C29H31N5O6S — CID 146372487

IUPAC3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
SMILESCCn1nnc2c(C)c(C(CC(=O)O)c3ccc(C)c(CN4CC5(COC5)Oc5ncccc5S4(=O)=O)c3)ccc21
InChIInChI=1S/C29H31N5O6S/c1-4-34-24-10-9-22(19(3)27(24)31-32-34)23(13-26(35)36)20-8-7-18(2)21(12-20)14-33-15-29(16-39-17-29)40-28-25(41(33,37)38)6-5-11-30-28/h5-12,23H,4,13-17H2,1-3H3,(H,35,36)
InChIKeyIESGQDYLOUEZPK-UHFFFAOYSA-N
MW577.66 g/mol
LogP3.42
Rot. Bonds7

About 3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid

3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 146372487) has the molecular formula C29H31N5O6S and a molecular weight of 577.66 g/mol. Its IUPAC name is 3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
PubChem CID146372487
Molecular FormulaC29H31N5O6S
Molecular Weight577.66 g/mol
Exact Mass577.20
IUPAC Name3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
SMILESCCn1nnc2c(C)c(C(CC(=O)O)c3ccc(C)c(CN4CC5(COC5)Oc5ncccc5S4(=O)=O)c3)ccc21
InChIInChI=1S/C29H31N5O6S/c1-4-34-24-10-9-22(19(3)27(24)31-32-34)23(13-26(35)36)20-8-7-18(2)21(12-20)14-33-15-29(16-39-17-29)40-28-25(41(33,37)38)6-5-11-30-28/h5-12,23H,4,13-17H2,1-3H3,(H,35,36)
InChIKeyIESGQDYLOUEZPK-UHFFFAOYSA-N
XLogP3.42
TPSA136.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.66
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?
The IUPAC name of 3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid (CID 146372487) is 3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid.
What is the SMILES notation for 3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?
The canonical SMILES for 3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid is CCn1nnc2c(C)c(C(CC(=O)O)c3ccc(C)c(CN4CC5(COC5)Oc5ncccc5S4(=O)=O)c3)ccc21.
What is the InChIKey of 3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?
The InChIKey is IESGQDYLOUEZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O6S/c1-4-34-24-10-9-22(19(3)27(24)31-32-34)23(13-26(35)36)20-8-7-18(2)21(12-20)14-33-15-29(16-39-17-29)40-28-25(41(33,37)38)6-5-11-30-28/h5-12,23H,4,13-17H2,1-3H3,(H,35,36).
What are the key properties of 3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?
3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 577.66 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 146372487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).