tert-butyl (3S)-3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate

C35H40ClFN4O5S — CID 169261650

About tert-butyl (3S)-3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate

tert-butyl (3S)-3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate (PubChem CID 169261650) has the molecular formula C35H40ClFN4O5S and a molecular weight of 683.25 g/mol. Its IUPAC name is tert-butyl (3S)-3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
• PubChem CID: 169261650
• Molecular Formula: C35H40ClFN4O5S
• Molecular Weight: 683.25 g/mol
• Exact Mass: 682.24
• IUPAC Name: tert-butyl (3S)-3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
• SMILES: CC[C@@H]1CN(Cc2cc([C@H](CC(=O)OC(C)(C)C)c3ccc4c(nnn4C)c3C)cc3c2CCC3)S(=O)(=O)c2cc(Cl)c(F)cc2O1
• InChI: InChI=1S/C35H40ClFN4O5S/c1-7-24-19-41(47(43,44)32-16-28(36)29(37)17-31(32)45-24)18-23-14-22(13-21-9-8-10-26(21)23)27(15-33(42)46-35(3,4)5)25-11-12-30-34(20(25)2)38-39-40(30)6/h11-14,16-17,24,27H,7-10,15,18-19H2,1-6H3/t24-,27+/m1/s1
• InChIKey: BUCPVWFEQXJUAL-SQHAQQRYSA-N
• XLogP: 6.78
• TPSA: 103.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.25
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate?

The IUPAC name of tert-butyl (3S)-3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate (CID 169261650) is tert-butyl (3S)-3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate.

What is the SMILES notation for tert-butyl (3S)-3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate?

The canonical SMILES for tert-butyl (3S)-3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate is CC[C@@H]1CN(Cc2cc([C@H](CC(=O)OC(C)(C)C)c3ccc4c(nnn4C)c3C)cc3c2CCC3)S(=O)(=O)c2cc(Cl)c(F)cc2O1.

What is the InChIKey of tert-butyl (3S)-3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate?

The InChIKey is BUCPVWFEQXJUAL-SQHAQQRYSA-N. The full InChI is InChI=1S/C35H40ClFN4O5S/c1-7-24-19-41(47(43,44)32-16-28(36)29(37)17-31(32)45-24)18-23-14-22(13-21-9-8-10-26(21)23)27(15-33(42)46-35(3,4)5)25-11-12-30-34(20(25)2)38-39-40(30)6/h11-14,16-17,24,27H,7-10,15,18-19H2,1-6H3/t24-,27+/m1/s1.

What are the key properties of tert-butyl (3S)-3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate?

tert-butyl (3S)-3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate has a molecular weight of 683.25 g/mol, XLogP of 6.78, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate is sourced from PubChem (CID 169261650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).