methyl N-[(2S)-1-[(5S)-3-(4-methoxy-1,3-dihydroisoindole-2-carbonyl)-5-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C35H45BN6O7 — CID 123885546

IUPACmethyl N-[(2S)-1-[(5S)-3-(4-methoxy-1,3-dihydroisoindole-2-carbonyl)-5-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CN(C(=O)N2Cc3cccc(OC)c3C2)C[C@H]1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1)C(C)C
InChIInChI=1S/C35H45BN6O7/c1-21(2)29(39-32(44)47-8)31(43)42-20-41(33(45)40-17-23-10-9-11-28(46-7)25(23)18-40)19-27(42)30-37-16-26(38-30)22-12-14-24(15-13-22)36-48-34(3,4)35(5,6)49-36/h9-16,21,27,29H,17-20H2,1-8H3,(H,37,38)(H,39,44)/t27-,29-/m0/s1
InChIKeyKDHCDSBKEZBDRF-YTMVLYRLSA-N
MW672.59 g/mol
LogP4.04
Rot. Bonds7

About methyl N-[(2S)-1-[(5S)-3-(4-methoxy-1,3-dihydroisoindole-2-carbonyl)-5-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(5S)-3-(4-methoxy-1,3-dihydroisoindole-2-carbonyl)-5-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123885546) has the molecular formula C35H45BN6O7 and a molecular weight of 672.59 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(5S)-3-(4-methoxy-1,3-dihydroisoindole-2-carbonyl)-5-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(5S)-3-(4-methoxy-1,3-dihydroisoindole-2-carbonyl)-5-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID123885546
Molecular FormulaC35H45BN6O7
Molecular Weight672.59 g/mol
Exact Mass672.34
IUPAC Namemethyl N-[(2S)-1-[(5S)-3-(4-methoxy-1,3-dihydroisoindole-2-carbonyl)-5-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CN(C(=O)N2Cc3cccc(OC)c3C2)C[C@H]1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1)C(C)C
InChIInChI=1S/C35H45BN6O7/c1-21(2)29(39-32(44)47-8)31(43)42-20-41(33(45)40-17-23-10-9-11-28(46-7)25(23)18-40)19-27(42)30-37-16-26(38-30)22-12-14-24(15-13-22)36-48-34(3,4)35(5,6)49-36/h9-16,21,27,29H,17-20H2,1-8H3,(H,37,38)(H,39,44)/t27-,29-/m0/s1
InChIKeyKDHCDSBKEZBDRF-YTMVLYRLSA-N
XLogP4.04
TPSA138.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.59
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl N-[(2S)-1-[(5S)-3-(4-methoxy-1,3-dihydroisoindole-2-carbonyl)-5-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 70911747
methyl N-[3-methyl-1-[4-methylsulfanyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 123500596
methyl N-[(2S)-3-methyl-1-oxo-1-[(3R)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]morpholin-4-yl]butan-2-yl]carbamate
CID 123485489
methyl N-[(2S)-1-[(4R)-2,2-dimethyl-4-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 144903846
methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3S,5R)-3-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-2-yl]carbamate
CID 123966041
1-[4-(methoxymethyl)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(methylamino)butan-1-one
CID 151485558
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 90201771
methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(3S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]butan-2-yl]carbamate
CID 140809170
(2S)-3-methyl-2-(methylamino)-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 150888069
methyl N-[(3S)-4-methyl-2-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pent-1-en-3-yl]carbamate
CID 90274289
methyl N-[(2S)-1-[(2S,4R)-2-[5-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 89451493
methyl N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
CID 90201929

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(5S)-3-(4-methoxy-1,3-dihydroisoindole-2-carbonyl)-5-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(5S)-3-(4-methoxy-1,3-dihydroisoindole-2-carbonyl)-5-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123885546) is methyl N-[(2S)-1-[(5S)-3-(4-methoxy-1,3-dihydroisoindole-2-carbonyl)-5-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(5S)-3-(4-methoxy-1,3-dihydroisoindole-2-carbonyl)-5-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(5S)-3-(4-methoxy-1,3-dihydroisoindole-2-carbonyl)-5-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CN(C(=O)N2Cc3cccc(OC)c3C2)C[C@H]1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(5S)-3-(4-methoxy-1,3-dihydroisoindole-2-carbonyl)-5-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is KDHCDSBKEZBDRF-YTMVLYRLSA-N. The full InChI is InChI=1S/C35H45BN6O7/c1-21(2)29(39-32(44)47-8)31(43)42-20-41(33(45)40-17-23-10-9-11-28(46-7)25(23)18-40)19-27(42)30-37-16-26(38-30)22-12-14-24(15-13-22)36-48-34(3,4)35(5,6)49-36/h9-16,21,27,29H,17-20H2,1-8H3,(H,37,38)(H,39,44)/t27-,29-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(5S)-3-(4-methoxy-1,3-dihydroisoindole-2-carbonyl)-5-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(5S)-3-(4-methoxy-1,3-dihydroisoindole-2-carbonyl)-5-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 672.59 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(5S)-3-(4-methoxy-1,3-dihydroisoindole-2-carbonyl)-5-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123885546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).