tert-butyl (2R)-2-[[3-[2-[[(2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate

C39H58N2O8 — CID 59438711

IUPACtert-butyl (2R)-2-[[3-[2-[[(2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC[C@]1(C)C[C@@H](OC(=O)COc2cccc(CNC(=O)[C@H]3CCCN3C(=O)OC(C)(C)C)c2)[C@]2(C)C(C)CCC3(CCC(=O)C32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C39H58N2O8/c1-9-37(7)21-30(38(8)24(2)15-17-39(25(3)33(37)44)18-16-29(42)32(38)39)48-31(43)23-47-27-13-10-12-26(20-27)22-40-34(45)28-14-11-19-41(28)35(46)49-36(4,5)6/h10,12-13,20,24-25,28,30,32-33,44H,9,11,14-19,21-23H2,1-8H3,(H,40,45)/t24?,25-,28+,30+,32?,33-,37+,38-,39?/m0/s1
InChIKeyBJQPAVNCFRUMFI-VMRXDGEYSA-N
MW682.90 g/mol
LogP6.21
Rot. Bonds8

About tert-butyl (2R)-2-[[3-[2-[[(2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[[3-[2-[[(2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 59438711) has the molecular formula C39H58N2O8 and a molecular weight of 682.90 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[3-[2-[[(2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[3-[2-[[(2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID59438711
Molecular FormulaC39H58N2O8
Molecular Weight682.90 g/mol
Exact Mass682.42
IUPAC Nametert-butyl (2R)-2-[[3-[2-[[(2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC[C@]1(C)C[C@@H](OC(=O)COc2cccc(CNC(=O)[C@H]3CCCN3C(=O)OC(C)(C)C)c2)[C@]2(C)C(C)CCC3(CCC(=O)C32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C39H58N2O8/c1-9-37(7)21-30(38(8)24(2)15-17-39(25(3)33(37)44)18-16-29(42)32(38)39)48-31(43)23-47-27-13-10-12-26(20-27)22-40-34(45)28-14-11-19-41(28)35(46)49-36(4,5)6/h10,12-13,20,24-25,28,30,32-33,44H,9,11,14-19,21-23H2,1-8H3,(H,40,45)/t24?,25-,28+,30+,32?,33-,37+,38-,39?/m0/s1
InChIKeyBJQPAVNCFRUMFI-VMRXDGEYSA-N
XLogP6.21
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.90
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2R)-2-[[3-[2-[[(2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[3-[2-[[(2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[3-[2-[[(2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate (CID 59438711) is tert-butyl (2R)-2-[[3-[2-[[(2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[3-[2-[[(2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[3-[2-[[(2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate is CC[C@]1(C)C[C@@H](OC(=O)COc2cccc(CNC(=O)[C@H]3CCCN3C(=O)OC(C)(C)C)c2)[C@]2(C)C(C)CCC3(CCC(=O)C32)[C@@H](C)[C@@H]1O.
What is the InChIKey of tert-butyl (2R)-2-[[3-[2-[[(2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is BJQPAVNCFRUMFI-VMRXDGEYSA-N. The full InChI is InChI=1S/C39H58N2O8/c1-9-37(7)21-30(38(8)24(2)15-17-39(25(3)33(37)44)18-16-29(42)32(38)39)48-31(43)23-47-27-13-10-12-26(20-27)22-40-34(45)28-14-11-19-41(28)35(46)49-36(4,5)6/h10,12-13,20,24-25,28,30,32-33,44H,9,11,14-19,21-23H2,1-8H3,(H,40,45)/t24?,25-,28+,30+,32?,33-,37+,38-,39?/m0/s1.
What are the key properties of tert-butyl (2R)-2-[[3-[2-[[(2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[[3-[2-[[(2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 682.90 g/mol, XLogP of 6.21, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[3-[2-[[(2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59438711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).