tert-butyl 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[(2,3-dioxo-4-piperidin-4-ylpiperazine-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

C44H57BClF2N5O11 — CID 166142182

IUPACtert-butyl 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[(2,3-dioxo-4-piperidin-4-ylpiperazine-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(C3CCNCC3)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/C44H57BClF2N5O11/c1-42(2,3)62-40(57)31-26(47)11-10-22(34(31)59-7)18-30(45-63-29-20-23-19-28(43(23,4)5)44(29,6)64-45)50-37(54)33(25-21-27(48)35(60-8)36(61-9)32(25)46)51-41(58)53-17-16-52(38(55)39(53)56)24-12-14-49-15-13-24/h10-11,21,23-24,28-30,33,49H,12-20H2,1-9H3,(H,50,54)(H,51,58)/t23-,28-,29+,30-,33?,44-/m0/s1
InChIKeyGNAVVBISTNUQKC-NQHVOAEASA-N
MW916.22 g/mol
LogP4.77
Rot. Bonds12

About tert-butyl 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[(2,3-dioxo-4-piperidin-4-ylpiperazine-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-piperidin-4-ylpiperazine-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 166142182) has the molecular formula C44H57BClF2N5O11 and a molecular weight of 916.22 g/mol. Its IUPAC name is tert-butyl 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[(2,3-dioxo-4-piperidin-4-ylpiperazine-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-piperidin-4-ylpiperazine-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 CID166142182
Molecular FormulaC44H57BClF2N5O11
Molecular Weight916.22 g/mol
Exact Mass915.38
IUPAC Nametert-butyl 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[(2,3-dioxo-4-piperidin-4-ylpiperazine-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(C3CCNCC3)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/C44H57BClF2N5O11/c1-42(2,3)62-40(57)31-26(47)11-10-22(34(31)59-7)18-30(45-63-29-20-23-19-28(43(23,4)5)44(29,6)64-45)50-37(54)33(25-21-27(48)35(60-8)36(61-9)32(25)46)51-41(58)53-17-16-52(38(55)39(53)56)24-12-14-49-15-13-24/h10-11,21,23-24,28-30,33,49H,12-20H2,1-9H3,(H,50,54)(H,51,58)/t23-,28-,29+,30-,33?,44-/m0/s1
InChIKeyGNAVVBISTNUQKC-NQHVOAEASA-N
XLogP4.77
TPSA183.30 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.22
LogP ≤ 54.77
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-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[(2,3-dioxo-4-piperidin-4-ylpiperazine-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-piperidin-4-ylpiperazine-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-piperidin-4-ylpiperazine-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 166142182) is tert-butyl 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[(2,3-dioxo-4-piperidin-4-ylpiperazine-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-piperidin-4-ylpiperazine-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-piperidin-4-ylpiperazine-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(C3CCNCC3)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-piperidin-4-ylpiperazine-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 GNAVVBISTNUQKC-NQHVOAEASA-N. The full InChI is InChI=1S/C44H57BClF2N5O11/c1-42(2,3)62-40(57)31-26(47)11-10-22(34(31)59-7)18-30(45-63-29-20-23-19-28(43(23,4)5)44(29,6)64-45)50-37(54)33(25-21-27(48)35(60-8)36(61-9)32(25)46)51-41(58)53-17-16-52(38(55)39(53)56)24-12-14-49-15-13-24/h10-11,21,23-24,28-30,33,49H,12-20H2,1-9H3,(H,50,54)(H,51,58)/t23-,28-,29+,30-,33?,44-/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-piperidin-4-ylpiperazine-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-piperidin-4-ylpiperazine-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 916.22 g/mol, XLogP of 4.77, 12 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-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[(2,3-dioxo-4-piperidin-4-ylpiperazine-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 166142182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).