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

C26H39BN4O5 — CID 123442165

IUPACmethyl 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
SMILES[H]/N=C(\C=N\CC1CCCN1C(=O)C(NC(=O)OC)C(C)C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C26H39BN4O5/c1-17(2)22(30-24(33)34-7)23(32)31-14-8-9-20(31)15-29-16-21(28)18-10-12-19(13-11-18)27-35-25(3,4)26(5,6)36-27/h10-13,16-17,20,22,28H,8-9,14-15H2,1-7H3,(H,30,33)/b28-21+,29-16+
InChIKeyJMKARPNNOCKDPQ-CHTSLINJSA-N
MW498.43 g/mol
LogP2.80
Rot. Bonds8

About 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

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 (PubChem CID 123442165) has the molecular formula C26H39BN4O5 and a molecular weight of 498.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID123442165
Molecular FormulaC26H39BN4O5
Molecular Weight498.43 g/mol
Exact Mass498.30
IUPAC Namemethyl 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
SMILES[H]/N=C(\C=N\CC1CCCN1C(=O)C(NC(=O)OC)C(C)C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C26H39BN4O5/c1-17(2)22(30-24(33)34-7)23(32)31-14-8-9-20(31)15-29-16-21(28)18-10-12-19(13-11-18)27-35-25(3,4)26(5,6)36-27/h10-13,16-17,20,22,28H,8-9,14-15H2,1-7H3,(H,30,33)/b28-21+,29-16+
InChIKeyJMKARPNNOCKDPQ-CHTSLINJSA-N
XLogP2.80
TPSA113.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.43
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
tert-butyl N-[(2R)-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 58648605
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-[2-[N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-C-propylcarbonimidoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 123191066
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
2-amino-3-methyl-1-[3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one
CID 123783238
2-amino-3-methyl-1-[2-[4-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 123928235
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-[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)-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
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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\C=N\CC1CCCN1C(=O)C(NC(=O)OC)C(C)C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 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?
The InChIKey is JMKARPNNOCKDPQ-CHTSLINJSA-N. The full InChI is InChI=1S/C26H39BN4O5/c1-17(2)22(30-24(33)34-7)23(32)31-14-8-9-20(31)15-29-16-21(28)18-10-12-19(13-11-18)27-35-25(3,4)26(5,6)36-27/h10-13,16-17,20,22,28H,8-9,14-15H2,1-7H3,(H,30,33)/b28-21+,29-16+.
What are the key properties of 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?
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 has a molecular weight of 498.43 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123442165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).