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

C39H50ClF4N3O8S — CID 157237820

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

tert-butyl (6R,9S)-9-[2-[2-[(3S,4R)-4-(4-chlorophenyl)-3-(methoxycarbonylamino)-2-oxo-4-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]butyl]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate (PubChem CID 157237820) has the molecular formula C39H50ClF4N3O8S and a molecular weight of 832.35 g/mol. Its IUPAC name is tert-butyl (6R,9S)-9-[2-[2-[(3S,4R)-4-(4-chlorophenyl)-3-(methoxycarbonylamino)-2-oxo-4-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]butyl]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6R,9S)-9-[2-[2-[(3S,4R)-4-(4-chlorophenyl)-3-(methoxycarbonylamino)-2-oxo-4-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]butyl]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate
• PubChem CID: 157237820
• Molecular Formula: C39H50ClF4N3O8S
• Molecular Weight: 832.35 g/mol
• Exact Mass: 831.29
• IUPAC Name: tert-butyl (6R,9S)-9-[2-[2-[(3S,4R)-4-(4-chlorophenyl)-3-(methoxycarbonylamino)-2-oxo-4-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]butyl]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate
• SMILES: COC(=O)N[C@H](C(=O)Cc1cccc(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
• InChI: InChI=1S/C39H50ClF4N3O8S/c1-38(2,3)55-37(50)46-22-29(47-23-28(46)8-6-18-56(47,51)52)14-15-31-25(7-5-9-32(31)41)20-33(48)35(45-36(49)53-4)34(24-10-12-27(40)13-11-24)26-16-17-54-30(19-26)21-39(42,43)44/h5,7,9-13,26,28-30,34-35H,6,8,14-23H2,1-4H3,(H,45,49)/t26-,28+,29-,30+,34-,35+/m0/s1
• InChIKey: AUVOYQNGAGVTID-FPCHVDBMSA-N
• XLogP: 7.19
• TPSA: 131.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.35
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,9S)-9-[2-[2-[(3S,4R)-4-(4-chlorophenyl)-3-(methoxycarbonylamino)-2-oxo-4-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]butyl]-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-[(3S,4R)-4-(4-chlorophenyl)-3-(methoxycarbonylamino)-2-oxo-4-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]butyl]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate (CID 157237820) is tert-butyl (6R,9S)-9-[2-[2-[(3S,4R)-4-(4-chlorophenyl)-3-(methoxycarbonylamino)-2-oxo-4-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]butyl]-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-[(3S,4R)-4-(4-chlorophenyl)-3-(methoxycarbonylamino)-2-oxo-4-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]butyl]-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-[(3S,4R)-4-(4-chlorophenyl)-3-(methoxycarbonylamino)-2-oxo-4-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]butyl]-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)Cc1cccc(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-[(3S,4R)-4-(4-chlorophenyl)-3-(methoxycarbonylamino)-2-oxo-4-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]butyl]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate?

The InChIKey is AUVOYQNGAGVTID-FPCHVDBMSA-N. The full InChI is InChI=1S/C39H50ClF4N3O8S/c1-38(2,3)55-37(50)46-22-29(47-23-28(46)8-6-18-56(47,51)52)14-15-31-25(7-5-9-32(31)41)20-33(48)35(45-36(49)53-4)34(24-10-12-27(40)13-11-24)26-16-17-54-30(19-26)21-39(42,43)44/h5,7,9-13,26,28-30,34-35H,6,8,14-23H2,1-4H3,(H,45,49)/t26-,28+,29-,30+,34-,35+/m0/s1.

What are the key properties of tert-butyl (6R,9S)-9-[2-[2-[(3S,4R)-4-(4-chlorophenyl)-3-(methoxycarbonylamino)-2-oxo-4-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]butyl]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate?

tert-butyl (6R,9S)-9-[2-[2-[(3S,4R)-4-(4-chlorophenyl)-3-(methoxycarbonylamino)-2-oxo-4-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]butyl]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate has a molecular weight of 832.35 g/mol, XLogP of 7.19, 11 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-[2-[(3S,4R)-4-(4-chlorophenyl)-3-(methoxycarbonylamino)-2-oxo-4-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]butyl]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate is sourced from PubChem (CID 157237820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).