tert-butyl (6R,9S)-9-[2-[2-[[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate

C36H45ClF4N6O6S — CID 118373756

IUPACtert-butyl (6R,9S)-9-[2-[2-[[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](CCc2c(F)cccc2NC(=O)[C@@H](N=[N+]=[N-])[C@@H](c2ccc(Cl)cc2)[C@H]2CCO[C@@H](CC(F)(F)F)C2)N2C[C@H]1CCCS2(=O)=O
InChIInChI=1S/C36H45ClF4N6O6S/c1-35(2,3)53-34(49)46-20-26(47-21-25(46)6-5-17-54(47,50)51)13-14-28-29(38)7-4-8-30(28)43-33(48)32(44-45-42)31(22-9-11-24(37)12-10-22)23-15-16-52-27(18-23)19-36(39,40)41/h4,7-12,23,25-27,31-32H,5-6,13-21H2,1-3H3,(H,43,48)/t23-,25+,26-,27+,31-,32-/m0/s1
InChIKeyXFGNSWWKYHKYRI-SYASHULASA-N
MW801.30 g/mol
LogP7.97
Rot. Bonds10

About tert-butyl (6R,9S)-9-[2-[2-[[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate

tert-butyl (6R,9S)-9-[2-[2-[[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate (PubChem CID 118373756) has the molecular formula C36H45ClF4N6O6S and a molecular weight of 801.30 g/mol. Its IUPAC name is tert-butyl (6R,9S)-9-[2-[2-[[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R,9S)-9-[2-[2-[[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate
PubChem CID118373756
Molecular FormulaC36H45ClF4N6O6S
Molecular Weight801.30 g/mol
Exact Mass800.27
IUPAC Nametert-butyl (6R,9S)-9-[2-[2-[[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](CCc2c(F)cccc2NC(=O)[C@@H](N=[N+]=[N-])[C@@H](c2ccc(Cl)cc2)[C@H]2CCO[C@@H](CC(F)(F)F)C2)N2C[C@H]1CCCS2(=O)=O
InChIInChI=1S/C36H45ClF4N6O6S/c1-35(2,3)53-34(49)46-20-26(47-21-25(46)6-5-17-54(47,50)51)13-14-28-29(38)7-4-8-30(28)43-33(48)32(44-45-42)31(22-9-11-24(37)12-10-22)23-15-16-52-27(18-23)19-36(39,40)41/h4,7-12,23,25-27,31-32H,5-6,13-21H2,1-3H3,(H,43,48)/t23-,25+,26-,27+,31-,32-/m0/s1
InChIKeyXFGNSWWKYHKYRI-SYASHULASA-N
XLogP7.97
TPSA154.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.30
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,9S)-9-[2-[2-[[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate?
The IUPAC name of tert-butyl (6R,9S)-9-[2-[2-[[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate (CID 118373756) is tert-butyl (6R,9S)-9-[2-[2-[[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate.
What is the SMILES notation for tert-butyl (6R,9S)-9-[2-[2-[[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate?
The canonical SMILES for tert-butyl (6R,9S)-9-[2-[2-[[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate is CC(C)(C)OC(=O)N1C[C@H](CCc2c(F)cccc2NC(=O)[C@@H](N=[N+]=[N-])[C@@H](c2ccc(Cl)cc2)[C@H]2CCO[C@@H](CC(F)(F)F)C2)N2C[C@H]1CCCS2(=O)=O.
What is the InChIKey of tert-butyl (6R,9S)-9-[2-[2-[[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate?
The InChIKey is XFGNSWWKYHKYRI-SYASHULASA-N. The full InChI is InChI=1S/C36H45ClF4N6O6S/c1-35(2,3)53-34(49)46-20-26(47-21-25(46)6-5-17-54(47,50)51)13-14-28-29(38)7-4-8-30(28)43-33(48)32(44-45-42)31(22-9-11-24(37)12-10-22)23-15-16-52-27(18-23)19-36(39,40)41/h4,7-12,23,25-27,31-32H,5-6,13-21H2,1-3H3,(H,43,48)/t23-,25+,26-,27+,31-,32-/m0/s1.
What are the key properties of tert-butyl (6R,9S)-9-[2-[2-[[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate?
tert-butyl (6R,9S)-9-[2-[2-[[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate has a molecular weight of 801.30 g/mol, XLogP of 7.97, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R,9S)-9-[2-[2-[[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate is sourced from PubChem (CID 118373756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).