tert-butyl 4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[[(1S)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]-3,5-difluorobenzoate

C44H57BF2N4O11 — CID 156746494

IUPACtert-butyl 4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[[(1S)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]-3,5-difluorobenzoate
SMILESCCN1CCN(C(=O)NC(C(=O)N[C@H](Cc2cccc(C(=O)OC(C)(C)C)c2OC)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c2c(F)cc(C(=O)OC(C)(C)C)cc2F)C(=O)C1=O
InChIInChI=1S/C44H57BF2N4O11/c1-12-50-16-17-51(37(54)36(50)53)40(57)49-33(32-27(46)18-24(19-28(32)47)38(55)59-41(2,3)4)35(52)48-31(45-61-30-22-25-21-29(43(25,8)9)44(30,10)62-45)20-23-14-13-15-26(34(23)58-11)39(56)60-42(5,6)7/h13-15,18-19,25,29-31,33H,12,16-17,20-22H2,1-11H3,(H,48,52)(H,49,57)/t25-,29-,30+,31+,33?,44-/m0/s1
InChIKeyRXDPBXFFJUZNMH-SBMUEMSOSA-N
MW866.76 g/mol
LogP5.32
Rot. Bonds11

About tert-butyl 4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[[(1S)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]-3,5-difluorobenzoate

tert-butyl 4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[[(1S)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]-3,5-difluorobenzoate (PubChem CID 156746494) has the molecular formula C44H57BF2N4O11 and a molecular weight of 866.76 g/mol. Its IUPAC name is tert-butyl 4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[[(1S)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]-3,5-difluorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[[(1S)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]-3,5-difluorobenzoate
PubChem CID156746494
Molecular FormulaC44H57BF2N4O11
Molecular Weight866.76 g/mol
Exact Mass866.41
IUPAC Nametert-butyl 4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[[(1S)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]-3,5-difluorobenzoate
SMILESCCN1CCN(C(=O)NC(C(=O)N[C@H](Cc2cccc(C(=O)OC(C)(C)C)c2OC)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c2c(F)cc(C(=O)OC(C)(C)C)cc2F)C(=O)C1=O
InChIInChI=1S/C44H57BF2N4O11/c1-12-50-16-17-51(37(54)36(50)53)40(57)49-33(32-27(46)18-24(19-28(32)47)38(55)59-41(2,3)4)35(52)48-31(45-61-30-22-25-21-29(43(25,8)9)44(30,10)62-45)20-23-14-13-15-26(34(23)58-11)39(56)60-42(5,6)7/h13-15,18-19,25,29-31,33H,12,16-17,20-22H2,1-11H3,(H,48,52)(H,49,57)/t25-,29-,30+,31+,33?,44-/m0/s1
InChIKeyRXDPBXFFJUZNMH-SBMUEMSOSA-N
XLogP5.32
TPSA179.11 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.76
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[[(1S)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]-3,5-difluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[[(1S)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]-3,5-difluorobenzoate?
The IUPAC name of tert-butyl 4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[[(1S)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]-3,5-difluorobenzoate (CID 156746494) is tert-butyl 4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[[(1S)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]-3,5-difluorobenzoate.
What is the SMILES notation for tert-butyl 4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[[(1S)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]-3,5-difluorobenzoate?
The canonical SMILES for tert-butyl 4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[[(1S)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]-3,5-difluorobenzoate is CCN1CCN(C(=O)NC(C(=O)N[C@H](Cc2cccc(C(=O)OC(C)(C)C)c2OC)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c2c(F)cc(C(=O)OC(C)(C)C)cc2F)C(=O)C1=O.
What is the InChIKey of tert-butyl 4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[[(1S)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]-3,5-difluorobenzoate?
The InChIKey is RXDPBXFFJUZNMH-SBMUEMSOSA-N. The full InChI is InChI=1S/C44H57BF2N4O11/c1-12-50-16-17-51(37(54)36(50)53)40(57)49-33(32-27(46)18-24(19-28(32)47)38(55)59-41(2,3)4)35(52)48-31(45-61-30-22-25-21-29(43(25,8)9)44(30,10)62-45)20-23-14-13-15-26(34(23)58-11)39(56)60-42(5,6)7/h13-15,18-19,25,29-31,33H,12,16-17,20-22H2,1-11H3,(H,48,52)(H,49,57)/t25-,29-,30+,31+,33?,44-/m0/s1.
What are the key properties of tert-butyl 4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[[(1S)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]-3,5-difluorobenzoate?
tert-butyl 4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[[(1S)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]-3,5-difluorobenzoate has a molecular weight of 866.76 g/mol, XLogP of 5.32, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[[(1S)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]-3,5-difluorobenzoate is sourced from PubChem (CID 156746494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).