tert-butyl 3-[(2R)-2-[[2-(3,4-dimethoxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoate

C41H54BFN4O11 — CID 156746498

IUPACtert-butyl 3-[(2R)-2-[[2-(3,4-dimethoxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoate
SMILESCCN1CCN(C(=O)NC(C(=O)N[C@@H](Cc2ccc(F)c(C(=O)OC(C)(C)C)c2OC)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c2ccc(OC)c(OC)c2)C(=O)C1=O
InChIInChI=1S/C41H54BFN4O11/c1-11-46-16-17-47(36(50)35(46)49)38(52)45-32(22-13-15-26(53-8)27(18-22)54-9)34(48)44-30(42-57-29-21-24-20-28(40(24,5)6)41(29,7)58-42)19-23-12-14-25(43)31(33(23)55-10)37(51)56-39(2,3)4/h12-15,18,24,28-30,32H,11,16-17,19-21H2,1-10H3,(H,44,48)(H,45,52)/t24-,28-,29+,30-,32?,41-/m0/s1
InChIKeyBADIIJQRWIVJTK-HYWTUPBKSA-N
MW808.71 g/mol
LogP4.24
Rot. Bonds12

About tert-butyl 3-[(2R)-2-[[2-(3,4-dimethoxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoate

tert-butyl 3-[(2R)-2-[[2-(3,4-dimethoxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoate (PubChem CID 156746498) has the molecular formula C41H54BFN4O11 and a molecular weight of 808.71 g/mol. Its IUPAC name is tert-butyl 3-[(2R)-2-[[2-(3,4-dimethoxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoate.

Molecular Properties

Compound Nametert-butyl 3-[(2R)-2-[[2-(3,4-dimethoxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoate
PubChem CID156746498
Molecular FormulaC41H54BFN4O11
Molecular Weight808.71 g/mol
Exact Mass808.39
IUPAC Nametert-butyl 3-[(2R)-2-[[2-(3,4-dimethoxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoate
SMILESCCN1CCN(C(=O)NC(C(=O)N[C@@H](Cc2ccc(F)c(C(=O)OC(C)(C)C)c2OC)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c2ccc(OC)c(OC)c2)C(=O)C1=O
InChIInChI=1S/C41H54BFN4O11/c1-11-46-16-17-47(36(50)35(46)49)38(52)45-32(22-13-15-26(53-8)27(18-22)54-9)34(48)44-30(42-57-29-21-24-20-28(40(24,5)6)41(29,7)58-42)19-23-12-14-25(43)31(33(23)55-10)37(51)56-39(2,3)4/h12-15,18,24,28-30,32H,11,16-17,19-21H2,1-10H3,(H,44,48)(H,45,52)/t24-,28-,29+,30-,32?,41-/m0/s1
InChIKeyBADIIJQRWIVJTK-HYWTUPBKSA-N
XLogP4.24
TPSA171.27 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.71
LogP ≤ 54.24
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 3-[(2R)-2-[[2-(3,4-dimethoxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2R)-2-[[2-(3,4-dimethoxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoate?
The IUPAC name of tert-butyl 3-[(2R)-2-[[2-(3,4-dimethoxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoate (CID 156746498) is tert-butyl 3-[(2R)-2-[[2-(3,4-dimethoxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoate.
What is the SMILES notation for tert-butyl 3-[(2R)-2-[[2-(3,4-dimethoxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoate?
The canonical SMILES for tert-butyl 3-[(2R)-2-[[2-(3,4-dimethoxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoate is CCN1CCN(C(=O)NC(C(=O)N[C@@H](Cc2ccc(F)c(C(=O)OC(C)(C)C)c2OC)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c2ccc(OC)c(OC)c2)C(=O)C1=O.
What is the InChIKey of tert-butyl 3-[(2R)-2-[[2-(3,4-dimethoxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoate?
The InChIKey is BADIIJQRWIVJTK-HYWTUPBKSA-N. The full InChI is InChI=1S/C41H54BFN4O11/c1-11-46-16-17-47(36(50)35(46)49)38(52)45-32(22-13-15-26(53-8)27(18-22)54-9)34(48)44-30(42-57-29-21-24-20-28(40(24,5)6)41(29,7)58-42)19-23-12-14-25(43)31(33(23)55-10)37(51)56-39(2,3)4/h12-15,18,24,28-30,32H,11,16-17,19-21H2,1-10H3,(H,44,48)(H,45,52)/t24-,28-,29+,30-,32?,41-/m0/s1.
What are the key properties of tert-butyl 3-[(2R)-2-[[2-(3,4-dimethoxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoate?
tert-butyl 3-[(2R)-2-[[2-(3,4-dimethoxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoate has a molecular weight of 808.71 g/mol, XLogP of 4.24, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2R)-2-[[2-(3,4-dimethoxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoate is sourced from PubChem (CID 156746498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).