tert-butyl (6R,9S)-9-[2-[2-[[(2S,3R)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)-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

C38H49ClF4N4O8S — CID 118373763

IUPACtert-butyl (6R,9S)-9-[2-[2-[[(2S,3R)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)-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
SMILESCOC(=O)N[C@H](C(=O)Nc1cccc(F)c1CC[C@H]1CN(C(=O)OC(C)(C)C)[C@@H]2CCCS(=O)(=O)N1C2)[C@@H](c1ccc(Cl)cc1)[C@H]1CCO[C@@H](CC(F)(F)F)C1
InChIInChI=1S/C38H49ClF4N4O8S/c1-37(2,3)55-36(50)46-21-27(47-22-26(46)7-6-18-56(47,51)52)14-15-29-30(40)8-5-9-31(29)44-34(48)33(45-35(49)53-4)32(23-10-12-25(39)13-11-23)24-16-17-54-28(19-24)20-38(41,42)43/h5,8-13,24,26-28,32-33H,6-7,14-22H2,1-4H3,(H,44,48)(H,45,49)/t24-,26+,27-,28+,32-,33-/m0/s1
InChIKeyFSCBHSJWJUCUTB-QKQJQUMTSA-N
MW833.34 g/mol
LogP7.02
Rot. Bonds10

About tert-butyl (6R,9S)-9-[2-[2-[[(2S,3R)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)-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)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)-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 118373763) has the molecular formula C38H49ClF4N4O8S and a molecular weight of 833.34 g/mol. Its IUPAC name is tert-butyl (6R,9S)-9-[2-[2-[[(2S,3R)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)-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)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)-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 CID118373763
Molecular FormulaC38H49ClF4N4O8S
Molecular Weight833.34 g/mol
Exact Mass832.29
IUPAC Nametert-butyl (6R,9S)-9-[2-[2-[[(2S,3R)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)-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
SMILESCOC(=O)N[C@H](C(=O)Nc1cccc(F)c1CC[C@H]1CN(C(=O)OC(C)(C)C)[C@@H]2CCCS(=O)(=O)N1C2)[C@@H](c1ccc(Cl)cc1)[C@H]1CCO[C@@H](CC(F)(F)F)C1
InChIInChI=1S/C38H49ClF4N4O8S/c1-37(2,3)55-36(50)46-21-27(47-22-26(46)7-6-18-56(47,51)52)14-15-29-30(40)8-5-9-31(29)44-34(48)33(45-35(49)53-4)32(23-10-12-25(39)13-11-23)24-16-17-54-28(19-24)20-38(41,42)43/h5,8-13,24,26-28,32-33H,6-7,14-22H2,1-4H3,(H,44,48)(H,45,49)/t24-,26+,27-,28+,32-,33-/m0/s1
InChIKeyFSCBHSJWJUCUTB-QKQJQUMTSA-N
XLogP7.02
TPSA143.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.34
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (6R,9S)-9-[2-[2-[[(2S,3R)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)-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 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-[2-[[(2S,3R)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)-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)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)-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 118373763) is tert-butyl (6R,9S)-9-[2-[2-[[(2S,3R)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)-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)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)-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)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)-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 COC(=O)N[C@H](C(=O)Nc1cccc(F)c1CC[C@H]1CN(C(=O)OC(C)(C)C)[C@@H]2CCCS(=O)(=O)N1C2)[C@@H](c1ccc(Cl)cc1)[C@H]1CCO[C@@H](CC(F)(F)F)C1.
What is the InChIKey of tert-butyl (6R,9S)-9-[2-[2-[[(2S,3R)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)-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 FSCBHSJWJUCUTB-QKQJQUMTSA-N. The full InChI is InChI=1S/C38H49ClF4N4O8S/c1-37(2,3)55-36(50)46-21-27(47-22-26(46)7-6-18-56(47,51)52)14-15-29-30(40)8-5-9-31(29)44-34(48)33(45-35(49)53-4)32(23-10-12-25(39)13-11-23)24-16-17-54-28(19-24)20-38(41,42)43/h5,8-13,24,26-28,32-33H,6-7,14-22H2,1-4H3,(H,44,48)(H,45,49)/t24-,26+,27-,28+,32-,33-/m0/s1.
What are the key properties of tert-butyl (6R,9S)-9-[2-[2-[[(2S,3R)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)-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)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)-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 833.34 g/mol, XLogP of 7.02, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R,9S)-9-[2-[2-[[(2S,3R)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)-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 118373763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).