methyl (3S)-1-[(2S)-3-[3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate

C27H40BF2N3O7 — CID 156678993

IUPACmethyl (3S)-1-[(2S)-3-[3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate
SMILESCOC(=O)[C@@H]1CCCN(C(=O)[C@H](Cc2cc(B3OC(C)(C)C(C)(C)O3)cc(C(F)F)c2)NC(=O)OC(C)(C)C)N1
InChIInChI=1S/C27H40BF2N3O7/c1-25(2,3)38-24(36)31-20(22(34)33-11-9-10-19(32-33)23(35)37-8)14-16-12-17(21(29)30)15-18(13-16)28-39-26(4,5)27(6,7)40-28/h12-13,15,19-21,32H,9-11,14H2,1-8H3,(H,31,36)/t19-,20-/m0/s1
InChIKeyVOVMNSDMTYLGJL-PMACEKPBSA-N
MW567.44 g/mol
LogP3.03
Rot. Bonds7

About methyl (3S)-1-[(2S)-3-[3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate

methyl (3S)-1-[(2S)-3-[3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate (PubChem CID 156678993) has the molecular formula C27H40BF2N3O7 and a molecular weight of 567.44 g/mol. Its IUPAC name is methyl (3S)-1-[(2S)-3-[3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-[(2S)-3-[3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate
PubChem CID156678993
Molecular FormulaC27H40BF2N3O7
Molecular Weight567.44 g/mol
Exact Mass567.29
IUPAC Namemethyl (3S)-1-[(2S)-3-[3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate
SMILESCOC(=O)[C@@H]1CCCN(C(=O)[C@H](Cc2cc(B3OC(C)(C)C(C)(C)O3)cc(C(F)F)c2)NC(=O)OC(C)(C)C)N1
InChIInChI=1S/C27H40BF2N3O7/c1-25(2,3)38-24(36)31-20(22(34)33-11-9-10-19(32-33)23(35)37-8)14-16-12-17(21(29)30)15-18(13-16)28-39-26(4,5)27(6,7)40-28/h12-13,15,19-21,32H,9-11,14H2,1-8H3,(H,31,36)/t19-,20-/m0/s1
InChIKeyVOVMNSDMTYLGJL-PMACEKPBSA-N
XLogP3.03
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.44
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (3S)-1-[(2S)-3-[3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate with MolForge

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Related Compounds

methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoyl]diazinane-3-carboxylate
CID 175291898
methyl (3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(3,3,4,4-tetramethylcyclopentyl)-5-tri(propan-2-yl)silyloxyphenyl]propanoyl]diazinane-3-carboxylate
CID 168856150
methyl (3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoyl]pyrrolidine-3-carboxylate
CID 168880501
methyl (3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]diazinane-3-carboxylate
CID 168856109
tert-butyl N-[(2S)-1-oxo-1-pyrrolidin-1-yl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate
CID 164946114
tert-butyl N-[(2S)-1-(2-methyldiazinan-1-yl)-1-oxo-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate
CID 175966667
methyl (3S)-1-[(2S)-3-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]diazinane-3-carboxylate
CID 101179015
tert-butyl N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-oxopropan-2-yl]carbamate
CID 66822312
tert-butyl N-[(2S)-1-[(3,3-difluorocyclobutyl)amino]-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate
CID 164946118
lithium;[3-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate;(3S)-1-[(2S)-3-[3-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)indol-5-yl]-5-(fluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid;methyl (3S)-1-[(2S)-3-[3-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-3-(2,2-dimethylbutyl)-1-ethylindol-5-yl]-5-(fluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate;methyl (3S)-1-[(2S)-3-[3-(fluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate;sulfane;hydroxide
CID 167613790
methyl 1-[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]diazinane-3-carboxylate
CID 163448272
tert-butyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]pyrrolidin-1-yl]ethyl]carbamate
CID 58310481

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[(2S)-3-[3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate?
The IUPAC name of methyl (3S)-1-[(2S)-3-[3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate (CID 156678993) is methyl (3S)-1-[(2S)-3-[3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-[(2S)-3-[3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate?
The canonical SMILES for methyl (3S)-1-[(2S)-3-[3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate is COC(=O)[C@@H]1CCCN(C(=O)[C@H](Cc2cc(B3OC(C)(C)C(C)(C)O3)cc(C(F)F)c2)NC(=O)OC(C)(C)C)N1.
What is the InChIKey of methyl (3S)-1-[(2S)-3-[3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate?
The InChIKey is VOVMNSDMTYLGJL-PMACEKPBSA-N. The full InChI is InChI=1S/C27H40BF2N3O7/c1-25(2,3)38-24(36)31-20(22(34)33-11-9-10-19(32-33)23(35)37-8)14-16-12-17(21(29)30)15-18(13-16)28-39-26(4,5)27(6,7)40-28/h12-13,15,19-21,32H,9-11,14H2,1-8H3,(H,31,36)/t19-,20-/m0/s1.
What are the key properties of methyl (3S)-1-[(2S)-3-[3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate?
methyl (3S)-1-[(2S)-3-[3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate has a molecular weight of 567.44 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-[(2S)-3-[3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 156678993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).