tert-butyl (6R,9S)-9-[2-[3-[[2-azido-3-(4-chlorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate

C35H47ClFN7O6S — CID 138540867

IUPACtert-butyl (6R,9S)-9-[2-[3-[[2-azido-3-(4-chlorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate
SMILESC[C@@H]1CC(C(c2ccc(Cl)cc2)C(N=[N+]=[N-])C(=O)Nc2cncc(F)c2CC[C@H]2CN(C(=O)OC(C)(C)C)[C@@H]3CCCS(=O)(=O)N2C3)C[C@H](C)O1
InChIInChI=1S/C35H47ClFN7O6S/c1-21-15-24(16-22(2)49-21)31(23-8-10-25(36)11-9-23)32(41-42-38)33(45)40-30-18-39-17-29(37)28(30)13-12-27-19-43(34(46)50-35(3,4)5)26-7-6-14-51(47,48)44(27)20-26/h8-11,17-18,21-22,24,26-27,31-32H,6-7,12-16,19-20H2,1-5H3,(H,40,45)/t21-,22+,24?,26-,27+,31?,32?/m1/s1
InChIKeyQNZQKQROZOYLLN-REIVZGNASA-N
MW748.32 g/mol
LogP6.82
Rot. Bonds9

About tert-butyl (6R,9S)-9-[2-[3-[[2-azido-3-(4-chlorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate

tert-butyl (6R,9S)-9-[2-[3-[[2-azido-3-(4-chlorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate (PubChem CID 138540867) has the molecular formula C35H47ClFN7O6S and a molecular weight of 748.32 g/mol. Its IUPAC name is tert-butyl (6R,9S)-9-[2-[3-[[2-azido-3-(4-chlorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R,9S)-9-[2-[3-[[2-azido-3-(4-chlorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate
PubChem CID138540867
Molecular FormulaC35H47ClFN7O6S
Molecular Weight748.32 g/mol
Exact Mass747.30
IUPAC Nametert-butyl (6R,9S)-9-[2-[3-[[2-azido-3-(4-chlorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate
SMILESC[C@@H]1CC(C(c2ccc(Cl)cc2)C(N=[N+]=[N-])C(=O)Nc2cncc(F)c2CC[C@H]2CN(C(=O)OC(C)(C)C)[C@@H]3CCCS(=O)(=O)N2C3)C[C@H](C)O1
InChIInChI=1S/C35H47ClFN7O6S/c1-21-15-24(16-22(2)49-21)31(23-8-10-25(36)11-9-23)32(41-42-38)33(45)40-30-18-39-17-29(37)28(30)13-12-27-19-43(34(46)50-35(3,4)5)26-7-6-14-51(47,48)44(27)20-26/h8-11,17-18,21-22,24,26-27,31-32H,6-7,12-16,19-20H2,1-5H3,(H,40,45)/t21-,22+,24?,26-,27+,31?,32?/m1/s1
InChIKeyQNZQKQROZOYLLN-REIVZGNASA-N
XLogP6.82
TPSA166.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.32
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[3-[[2-azido-3-(4-chlorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate 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 tert-butyl (6R,9S)-9-[2-[3-[[2-azido-3-(4-chlorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]propanoyl]amino]-5-fluoro-4-pyridinyl]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-[3-[[2-azido-3-(4-chlorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate (CID 138540867) is tert-butyl (6R,9S)-9-[2-[3-[[2-azido-3-(4-chlorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]propanoyl]amino]-5-fluoro-4-pyridinyl]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-[3-[[2-azido-3-(4-chlorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]propanoyl]amino]-5-fluoro-4-pyridinyl]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-[3-[[2-azido-3-(4-chlorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate is C[C@@H]1CC(C(c2ccc(Cl)cc2)C(N=[N+]=[N-])C(=O)Nc2cncc(F)c2CC[C@H]2CN(C(=O)OC(C)(C)C)[C@@H]3CCCS(=O)(=O)N2C3)C[C@H](C)O1.
What is the InChIKey of tert-butyl (6R,9S)-9-[2-[3-[[2-azido-3-(4-chlorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate?
The InChIKey is QNZQKQROZOYLLN-REIVZGNASA-N. The full InChI is InChI=1S/C35H47ClFN7O6S/c1-21-15-24(16-22(2)49-21)31(23-8-10-25(36)11-9-23)32(41-42-38)33(45)40-30-18-39-17-29(37)28(30)13-12-27-19-43(34(46)50-35(3,4)5)26-7-6-14-51(47,48)44(27)20-26/h8-11,17-18,21-22,24,26-27,31-32H,6-7,12-16,19-20H2,1-5H3,(H,40,45)/t21-,22+,24?,26-,27+,31?,32?/m1/s1.
What are the key properties of tert-butyl (6R,9S)-9-[2-[3-[[2-azido-3-(4-chlorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate?
tert-butyl (6R,9S)-9-[2-[3-[[2-azido-3-(4-chlorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate has a molecular weight of 748.32 g/mol, XLogP of 6.82, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R,9S)-9-[2-[3-[[2-azido-3-(4-chlorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate is sourced from PubChem (CID 138540867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).