methyl N-[(2S)-1-[(4R)-2,2-dimethyl-4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C28H40BN3O6 — CID 140809113

IUPACmethyl N-[(2S)-1-[(4R)-2,2-dimethyl-4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1[C@H](C2=NC=C(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)C2)COC1(C)C)C(C)C
InChIInChI=1S/C28H40BN3O6/c1-17(2)23(31-25(34)35-9)24(33)32-22(16-36-28(32,7)8)21-14-19(15-30-21)18-10-12-20(13-11-18)29-37-26(3,4)27(5,6)38-29/h10-13,15,17,22-23H,14,16H2,1-9H3,(H,31,34)/t22-,23-/m0/s1
InChIKeyNONOGHWWXMQHEN-GOTSBHOMSA-N
MW525.46 g/mol
LogP3.52
Rot. Bonds6

About methyl N-[(2S)-1-[(4R)-2,2-dimethyl-4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(4R)-2,2-dimethyl-4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 140809113) has the molecular formula C28H40BN3O6 and a molecular weight of 525.46 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(4R)-2,2-dimethyl-4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(4R)-2,2-dimethyl-4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID140809113
Molecular FormulaC28H40BN3O6
Molecular Weight525.46 g/mol
Exact Mass525.30
IUPAC Namemethyl N-[(2S)-1-[(4R)-2,2-dimethyl-4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1[C@H](C2=NC=C(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)C2)COC1(C)C)C(C)C
InChIInChI=1S/C28H40BN3O6/c1-17(2)23(31-25(34)35-9)24(33)32-22(16-36-28(32,7)8)21-14-19(15-30-21)18-10-12-20(13-11-18)29-37-26(3,4)27(5,6)38-29/h10-13,15,17,22-23H,14,16H2,1-9H3,(H,31,34)/t22-,23-/m0/s1
InChIKeyNONOGHWWXMQHEN-GOTSBHOMSA-N
XLogP3.52
TPSA98.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.46
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl N-[(2S)-1-[(4R)-2,2-dimethyl-4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl (2S)-2-[[(1S)-1-[(4R)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 102396732
tert-butyl 2-[[(1S)-1-[(4R)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 134845878
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 58310338
methyl N-[1-[(2Z)-2-[3-ethyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-3H-pyridin-2-ylidene]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90887665
methyl N-[3-methyl-1-oxo-1-[2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 123423143
methyl N-[1-[2-[[[2-imino-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylidene]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123442165
methyl N-[1-[(2Z)-2-[3-ethyl-6-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123956933
methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 140809084
methyl N-[1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
CID 140809099
methyl N-[(2S,3R)-3-hydroxy-1-oxo-1-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 140809122
methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 140809124
methyl N-[(2S)-1-oxo-1-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-2-yl]carbamate
CID 140809127

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(4R)-2,2-dimethyl-4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(4R)-2,2-dimethyl-4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 140809113) is methyl N-[(2S)-1-[(4R)-2,2-dimethyl-4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(4R)-2,2-dimethyl-4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(4R)-2,2-dimethyl-4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1[C@H](C2=NC=C(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)C2)COC1(C)C)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(4R)-2,2-dimethyl-4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is NONOGHWWXMQHEN-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H40BN3O6/c1-17(2)23(31-25(34)35-9)24(33)32-22(16-36-28(32,7)8)21-14-19(15-30-21)18-10-12-20(13-11-18)29-37-26(3,4)27(5,6)38-29/h10-13,15,17,22-23H,14,16H2,1-9H3,(H,31,34)/t22-,23-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(4R)-2,2-dimethyl-4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(4R)-2,2-dimethyl-4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 525.46 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(4R)-2,2-dimethyl-4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 140809113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).