tert-butyl 4-[1-amino-2-[[(1R)-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]-2,3-dichlorobenzoate

C37H49BCl2N2O8 — CID 156746722

IUPACtert-butyl 4-[1-amino-2-[[(1R)-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]-2,3-dichlorobenzoate
SMILESCOc1c(C[C@H](NC(=O)C(N)c2ccc(C(=O)OC(C)(C)C)c(Cl)c2Cl)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C37H49BCl2N2O8/c1-34(2,3)47-32(44)22-15-14-21(27(39)28(22)40)29(41)31(43)42-26(38-49-25-18-20-17-24(36(20,7)8)37(25,9)50-38)16-19-12-11-13-23(30(19)46-10)33(45)48-35(4,5)6/h11-15,20,24-26,29H,16-18,41H2,1-10H3,(H,42,43)/t20-,24-,25+,26-,29?,37-/m0/s1
InChIKeyFQMPOPRNHJXINJ-DURWXNISSA-N
MW731.52 g/mol
LogP6.91
Rot. Bonds9

About tert-butyl 4-[1-amino-2-[[(1R)-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]-2,3-dichlorobenzoate

tert-butyl 4-[1-amino-2-[[(1R)-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]-2,3-dichlorobenzoate (PubChem CID 156746722) has the molecular formula C37H49BCl2N2O8 and a molecular weight of 731.52 g/mol. Its IUPAC name is tert-butyl 4-[1-amino-2-[[(1R)-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]-2,3-dichlorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[1-amino-2-[[(1R)-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]-2,3-dichlorobenzoate
PubChem CID156746722
Molecular FormulaC37H49BCl2N2O8
Molecular Weight731.52 g/mol
Exact Mass730.30
IUPAC Nametert-butyl 4-[1-amino-2-[[(1R)-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]-2,3-dichlorobenzoate
SMILESCOc1c(C[C@H](NC(=O)C(N)c2ccc(C(=O)OC(C)(C)C)c(Cl)c2Cl)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C37H49BCl2N2O8/c1-34(2,3)47-32(44)22-15-14-21(27(39)28(22)40)29(41)31(43)42-26(38-49-25-18-20-17-24(36(20,7)8)37(25,9)50-38)16-19-12-11-13-23(30(19)46-10)33(45)48-35(4,5)6/h11-15,20,24-26,29H,16-18,41H2,1-10H3,(H,42,43)/t20-,24-,25+,26-,29?,37-/m0/s1
InChIKeyFQMPOPRNHJXINJ-DURWXNISSA-N
XLogP6.91
TPSA135.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.52
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[1-amino-2-[[(1R)-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]-2,3-dichlorobenzoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[(2R)-2-[[2-amino-2-(2-chloro-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]-2-methoxybenzoate
CID 151959894
tert-butyl 2-methoxy-3-[2-[(4-oxo-4-phenylbutanoyl)amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate
CID 140739773
tert-butyl 2-methoxy-3-[(2R)-2-(2-phenylmethoxyiminopropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate
CID 87449903
tert-butyl 3-[2-[3-(dimethylsulfamoyl)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate
CID 140739657
tert-butyl 3-[(2R)-2-[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate
CID 153367920
tert-butyl 2-methoxy-3-[(2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate
CID 90218898
tert-butyl 3-[(2R)-2-[[2-(3-carbamoyl-1,2,4-triazol-1-yl)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]-2-methoxybenzoate
CID 140778407
tert-butyl 2-methoxy-3-[2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate
CID 90461435
tert-butyl 2-methoxy-3-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-2-[[2-(4-trimethylsilyltriazol-1-yl)acetyl]amino]ethyl]benzoate
CID 140778342
tert-butyl 2-methoxy-3-[2-[[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]piperidin-1-yl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate
CID 90457315
tert-butyl 3-[2-[[2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate
CID 90461499
tert-butyl 3-[(2R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-4-iodophenyl)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]-2-methoxybenzoate
CID 166142368

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-amino-2-[[(1R)-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]-2,3-dichlorobenzoate?
The IUPAC name of tert-butyl 4-[1-amino-2-[[(1R)-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]-2,3-dichlorobenzoate (CID 156746722) is tert-butyl 4-[1-amino-2-[[(1R)-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]-2,3-dichlorobenzoate.
What is the SMILES notation for tert-butyl 4-[1-amino-2-[[(1R)-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]-2,3-dichlorobenzoate?
The canonical SMILES for tert-butyl 4-[1-amino-2-[[(1R)-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]-2,3-dichlorobenzoate is COc1c(C[C@H](NC(=O)C(N)c2ccc(C(=O)OC(C)(C)C)c(Cl)c2Cl)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[1-amino-2-[[(1R)-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]-2,3-dichlorobenzoate?
The InChIKey is FQMPOPRNHJXINJ-DURWXNISSA-N. The full InChI is InChI=1S/C37H49BCl2N2O8/c1-34(2,3)47-32(44)22-15-14-21(27(39)28(22)40)29(41)31(43)42-26(38-49-25-18-20-17-24(36(20,7)8)37(25,9)50-38)16-19-12-11-13-23(30(19)46-10)33(45)48-35(4,5)6/h11-15,20,24-26,29H,16-18,41H2,1-10H3,(H,42,43)/t20-,24-,25+,26-,29?,37-/m0/s1.
What are the key properties of tert-butyl 4-[1-amino-2-[[(1R)-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]-2,3-dichlorobenzoate?
tert-butyl 4-[1-amino-2-[[(1R)-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]-2,3-dichlorobenzoate has a molecular weight of 731.52 g/mol, XLogP of 6.91, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-amino-2-[[(1R)-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]-2,3-dichlorobenzoate is sourced from PubChem (CID 156746722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).