3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzofuran-5-yl]-3-(4-chloro-1-methylbenzotriazol-5-yl)propanoic acid

C28H25Cl2N5O6S — CID 169261698

IUPAC3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzofuran-5-yl]-3-(4-chloro-1-methylbenzotriazol-5-yl)propanoic acid
SMILESCC[C@@H]1CN(Cc2cc(C(CC(=O)O)c3ccc4c(nnn4C)c3Cl)cc3ccoc23)S(=O)(=O)c2cc(Cl)cnc2O1
InChIInChI=1S/C28H25Cl2N5O6S/c1-3-19-14-35(42(38,39)23-10-18(29)12-31-28(23)41-19)13-17-9-16(8-15-6-7-40-27(15)17)21(11-24(36)37)20-4-5-22-26(25(20)30)32-33-34(22)2/h4-10,12,19,21H,3,11,13-14H2,1-2H3,(H,36,37)/t19-,21?/m1/s1
InChIKeyPDSAFVALYNBJRX-YMBRHYMPSA-N
MW630.51 g/mol
LogP5.38
Rot. Bonds7

About 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzofuran-5-yl]-3-(4-chloro-1-methylbenzotriazol-5-yl)propanoic acid

3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzofuran-5-yl]-3-(4-chloro-1-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 169261698) has the molecular formula C28H25Cl2N5O6S and a molecular weight of 630.51 g/mol. Its IUPAC name is 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzofuran-5-yl]-3-(4-chloro-1-methylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzofuran-5-yl]-3-(4-chloro-1-methylbenzotriazol-5-yl)propanoic acid
PubChem CID169261698
Molecular FormulaC28H25Cl2N5O6S
Molecular Weight630.51 g/mol
Exact Mass629.09
IUPAC Name3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzofuran-5-yl]-3-(4-chloro-1-methylbenzotriazol-5-yl)propanoic acid
SMILESCC[C@@H]1CN(Cc2cc(C(CC(=O)O)c3ccc4c(nnn4C)c3Cl)cc3ccoc23)S(=O)(=O)c2cc(Cl)cnc2O1
InChIInChI=1S/C28H25Cl2N5O6S/c1-3-19-14-35(42(38,39)23-10-18(29)12-31-28(23)41-19)13-17-9-16(8-15-6-7-40-27(15)17)21(11-24(36)37)20-4-5-22-26(25(20)30)32-33-34(22)2/h4-10,12,19,21H,3,11,13-14H2,1-2H3,(H,36,37)/t19-,21?/m1/s1
InChIKeyPDSAFVALYNBJRX-YMBRHYMPSA-N
XLogP5.38
TPSA140.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.51
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzofuran-5-yl]-3-(4-chloro-1-methylbenzotriazol-5-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzofuran-5-yl]-3-(4-chloro-1-methylbenzotriazol-5-yl)propanoic acid?
The IUPAC name of 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzofuran-5-yl]-3-(4-chloro-1-methylbenzotriazol-5-yl)propanoic acid (CID 169261698) is 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzofuran-5-yl]-3-(4-chloro-1-methylbenzotriazol-5-yl)propanoic acid.
What is the SMILES notation for 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzofuran-5-yl]-3-(4-chloro-1-methylbenzotriazol-5-yl)propanoic acid?
The canonical SMILES for 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzofuran-5-yl]-3-(4-chloro-1-methylbenzotriazol-5-yl)propanoic acid is CC[C@@H]1CN(Cc2cc(C(CC(=O)O)c3ccc4c(nnn4C)c3Cl)cc3ccoc23)S(=O)(=O)c2cc(Cl)cnc2O1.
What is the InChIKey of 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzofuran-5-yl]-3-(4-chloro-1-methylbenzotriazol-5-yl)propanoic acid?
The InChIKey is PDSAFVALYNBJRX-YMBRHYMPSA-N. The full InChI is InChI=1S/C28H25Cl2N5O6S/c1-3-19-14-35(42(38,39)23-10-18(29)12-31-28(23)41-19)13-17-9-16(8-15-6-7-40-27(15)17)21(11-24(36)37)20-4-5-22-26(25(20)30)32-33-34(22)2/h4-10,12,19,21H,3,11,13-14H2,1-2H3,(H,36,37)/t19-,21?/m1/s1.
What are the key properties of 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzofuran-5-yl]-3-(4-chloro-1-methylbenzotriazol-5-yl)propanoic acid?
3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzofuran-5-yl]-3-(4-chloro-1-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 630.51 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzofuran-5-yl]-3-(4-chloro-1-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 169261698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).