tert-butyl 3-[(2R)-2-[[2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)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

C42H55BClF2N5O11 — CID 166142408

IUPACtert-butyl 3-[(2R)-2-[[2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)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
SMILESCOc1c(F)cc(C(NC(=O)N2CCN(CCCN)C(=O)C2=O)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)c(Cl)c1OC
InChIInChI=1S/C42H55BClF2N5O11/c1-40(2,3)60-38(55)29-24(45)12-11-21(32(29)57-7)17-28(43-61-27-19-22-18-26(41(22,4)5)42(27,6)62-43)48-35(52)31(23-20-25(46)33(58-8)34(59-9)30(23)44)49-39(56)51-16-15-50(14-10-13-47)36(53)37(51)54/h11-12,20,22,26-28,31H,10,13-19,47H2,1-9H3,(H,48,52)(H,49,56)/t22-,26-,27+,28-,31?,42-/m0/s1
InChIKeyZLOIUTJJGOOEIA-AFLLFNGPSA-N
MW890.19 g/mol
LogP4.36
Rot. Bonds14

About tert-butyl 3-[(2R)-2-[[2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)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-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)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 166142408) has the molecular formula C42H55BClF2N5O11 and a molecular weight of 890.19 g/mol. Its IUPAC name is tert-butyl 3-[(2R)-2-[[2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)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-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)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 CID166142408
Molecular FormulaC42H55BClF2N5O11
Molecular Weight890.19 g/mol
Exact Mass889.36
IUPAC Nametert-butyl 3-[(2R)-2-[[2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)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
SMILESCOc1c(F)cc(C(NC(=O)N2CCN(CCCN)C(=O)C2=O)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)c(Cl)c1OC
InChIInChI=1S/C42H55BClF2N5O11/c1-40(2,3)60-38(55)29-24(45)12-11-21(32(29)57-7)17-28(43-61-27-19-22-18-26(41(22,4)5)42(27,6)62-43)48-35(52)31(23-20-25(46)33(58-8)34(59-9)30(23)44)49-39(56)51-16-15-50(14-10-13-47)36(53)37(51)54/h11-12,20,22,26-28,31H,10,13-19,47H2,1-9H3,(H,48,52)(H,49,56)/t22-,26-,27+,28-,31?,42-/m0/s1
InChIKeyZLOIUTJJGOOEIA-AFLLFNGPSA-N
XLogP4.36
TPSA197.29 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.19
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)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-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)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-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)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 166142408) is tert-butyl 3-[(2R)-2-[[2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)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-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)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-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)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 COc1c(F)cc(C(NC(=O)N2CCN(CCCN)C(=O)C2=O)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)c(Cl)c1OC.
What is the InChIKey of tert-butyl 3-[(2R)-2-[[2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)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 ZLOIUTJJGOOEIA-AFLLFNGPSA-N. The full InChI is InChI=1S/C42H55BClF2N5O11/c1-40(2,3)60-38(55)29-24(45)12-11-21(32(29)57-7)17-28(43-61-27-19-22-18-26(41(22,4)5)42(27,6)62-43)48-35(52)31(23-20-25(46)33(58-8)34(59-9)30(23)44)49-39(56)51-16-15-50(14-10-13-47)36(53)37(51)54/h11-12,20,22,26-28,31H,10,13-19,47H2,1-9H3,(H,48,52)(H,49,56)/t22-,26-,27+,28-,31?,42-/m0/s1.
What are the key properties of tert-butyl 3-[(2R)-2-[[2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)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-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)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 890.19 g/mol, XLogP of 4.36, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2R)-2-[[2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)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 166142408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).