tert-butyl 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[2,3-dioxo-4-(2-oxo-2-phenylmethoxyethyl)piperazine-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

C48H56BClF2N4O13 — CID 166142394

IUPACtert-butyl 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[2,3-dioxo-4-(2-oxo-2-phenylmethoxyethyl)piperazine-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
SMILESCOc1c(F)cc(C(NC(=O)N2CCN(CC(=O)OCc3ccccc3)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/C48H56BClF2N4O13/c1-46(2,3)67-44(61)35-29(51)16-15-26(38(35)63-7)19-33(49-68-32-21-27-20-31(47(27,4)5)48(32,6)69-49)53-41(58)37(28-22-30(52)39(64-8)40(65-9)36(28)50)54-45(62)56-18-17-55(42(59)43(56)60)23-34(57)66-24-25-13-11-10-12-14-25/h10-16,22,27,31-33,37H,17-21,23-24H2,1-9H3,(H,53,58)(H,54,62)/t27-,31-,32+,33-,37?,48-/m0/s1
InChIKeyWQRXSKGFCXLFTE-NQIBJBQKSA-N
MW981.25 g/mol
LogP5.76
Rot. Bonds15

About tert-butyl 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[2,3-dioxo-4-(2-oxo-2-phenylmethoxyethyl)piperazine-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-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[2,3-dioxo-4-(2-oxo-2-phenylmethoxyethyl)piperazine-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 166142394) has the molecular formula C48H56BClF2N4O13 and a molecular weight of 981.25 g/mol. Its IUPAC name is tert-butyl 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[2,3-dioxo-4-(2-oxo-2-phenylmethoxyethyl)piperazine-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-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[2,3-dioxo-4-(2-oxo-2-phenylmethoxyethyl)piperazine-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 CID166142394
Molecular FormulaC48H56BClF2N4O13
Molecular Weight981.25 g/mol
Exact Mass980.36
IUPAC Nametert-butyl 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[2,3-dioxo-4-(2-oxo-2-phenylmethoxyethyl)piperazine-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
SMILESCOc1c(F)cc(C(NC(=O)N2CCN(CC(=O)OCc3ccccc3)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/C48H56BClF2N4O13/c1-46(2,3)67-44(61)35-29(51)16-15-26(38(35)63-7)19-33(49-68-32-21-27-20-31(47(27,4)5)48(32,6)69-49)53-41(58)37(28-22-30(52)39(64-8)40(65-9)36(28)50)54-45(62)56-18-17-55(42(59)43(56)60)23-34(57)66-24-25-13-11-10-12-14-25/h10-16,22,27,31-33,37H,17-21,23-24H2,1-9H3,(H,53,58)(H,54,62)/t27-,31-,32+,33-,37?,48-/m0/s1
InChIKeyWQRXSKGFCXLFTE-NQIBJBQKSA-N
XLogP5.76
TPSA197.57 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.25
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[2,3-dioxo-4-(2-oxo-2-phenylmethoxyethyl)piperazine-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-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[2,3-dioxo-4-(2-oxo-2-phenylmethoxyethyl)piperazine-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-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[2,3-dioxo-4-(2-oxo-2-phenylmethoxyethyl)piperazine-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 166142394) is tert-butyl 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[2,3-dioxo-4-(2-oxo-2-phenylmethoxyethyl)piperazine-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-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[2,3-dioxo-4-(2-oxo-2-phenylmethoxyethyl)piperazine-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-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[2,3-dioxo-4-(2-oxo-2-phenylmethoxyethyl)piperazine-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 COc1c(F)cc(C(NC(=O)N2CCN(CC(=O)OCc3ccccc3)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-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[2,3-dioxo-4-(2-oxo-2-phenylmethoxyethyl)piperazine-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 WQRXSKGFCXLFTE-NQIBJBQKSA-N. The full InChI is InChI=1S/C48H56BClF2N4O13/c1-46(2,3)67-44(61)35-29(51)16-15-26(38(35)63-7)19-33(49-68-32-21-27-20-31(47(27,4)5)48(32,6)69-49)53-41(58)37(28-22-30(52)39(64-8)40(65-9)36(28)50)54-45(62)56-18-17-55(42(59)43(56)60)23-34(57)66-24-25-13-11-10-12-14-25/h10-16,22,27,31-33,37H,17-21,23-24H2,1-9H3,(H,53,58)(H,54,62)/t27-,31-,32+,33-,37?,48-/m0/s1.
What are the key properties of tert-butyl 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[2,3-dioxo-4-(2-oxo-2-phenylmethoxyethyl)piperazine-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-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[2,3-dioxo-4-(2-oxo-2-phenylmethoxyethyl)piperazine-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 981.25 g/mol, XLogP of 5.76, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[2,3-dioxo-4-(2-oxo-2-phenylmethoxyethyl)piperazine-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 166142394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).