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

C36H48ClFN6O6S — CID 118374485

IUPACtert-butyl (6R,9S)-9-[2-[2-[[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-[(4S)-2,2-dimethyloxan-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]2CCOC(C)(C)C2)N2C[C@H]1CCCS2(=O)=O
InChIInChI=1S/C36H48ClFN6O6S/c1-35(2,3)50-34(46)43-21-27(44-22-26(43)8-7-19-51(44,47)48)15-16-28-29(38)9-6-10-30(28)40-33(45)32(41-42-39)31(23-11-13-25(37)14-12-23)24-17-18-49-36(4,5)20-24/h6,9-14,24,26-27,31-32H,7-8,15-22H2,1-5H3,(H,40,45)/t24-,26+,27-,31-,32-/m0/s1
InChIKeyVBZGHVQAQBKJFI-LNTIKPKISA-N
MW747.33 g/mol
LogP7.43
Rot. Bonds9

About tert-butyl (6R,9S)-9-[2-[2-[[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-[(4S)-2,2-dimethyloxan-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-[(4S)-2,2-dimethyloxan-4-yl]propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate (PubChem CID 118374485) has the molecular formula C36H48ClFN6O6S and a molecular weight of 747.33 g/mol. Its IUPAC name is tert-butyl (6R,9S)-9-[2-[2-[[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-[(4S)-2,2-dimethyloxan-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-[(4S)-2,2-dimethyloxan-4-yl]propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate
PubChem CID118374485
Molecular FormulaC36H48ClFN6O6S
Molecular Weight747.33 g/mol
Exact Mass746.30
IUPAC Nametert-butyl (6R,9S)-9-[2-[2-[[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-[(4S)-2,2-dimethyloxan-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]2CCOC(C)(C)C2)N2C[C@H]1CCCS2(=O)=O
InChIInChI=1S/C36H48ClFN6O6S/c1-35(2,3)50-34(46)43-21-27(44-22-26(43)8-7-19-51(44,47)48)15-16-28-29(38)9-6-10-30(28)40-33(45)32(41-42-39)31(23-11-13-25(37)14-12-23)24-17-18-49-36(4,5)20-24/h6,9-14,24,26-27,31-32H,7-8,15-22H2,1-5H3,(H,40,45)/t24-,26+,27-,31-,32-/m0/s1
InChIKeyVBZGHVQAQBKJFI-LNTIKPKISA-N
XLogP7.43
TPSA154.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.33
LogP ≤ 57.43
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'}

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

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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-[(4S)-2,2-dimethyloxan-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-[(4S)-2,2-dimethyloxan-4-yl]propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate (CID 118374485) is tert-butyl (6R,9S)-9-[2-[2-[[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-[(4S)-2,2-dimethyloxan-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-[(4S)-2,2-dimethyloxan-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-[(4S)-2,2-dimethyloxan-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]2CCOC(C)(C)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-[(4S)-2,2-dimethyloxan-4-yl]propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate?
The InChIKey is VBZGHVQAQBKJFI-LNTIKPKISA-N. The full InChI is InChI=1S/C36H48ClFN6O6S/c1-35(2,3)50-34(46)43-21-27(44-22-26(43)8-7-19-51(44,47)48)15-16-28-29(38)9-6-10-30(28)40-33(45)32(41-42-39)31(23-11-13-25(37)14-12-23)24-17-18-49-36(4,5)20-24/h6,9-14,24,26-27,31-32H,7-8,15-22H2,1-5H3,(H,40,45)/t24-,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-[(4S)-2,2-dimethyloxan-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-[(4S)-2,2-dimethyloxan-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 747.33 g/mol, XLogP of 7.43, 9 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-[(4S)-2,2-dimethyloxan-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 118374485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).