methyl N-[(3S)-2-methyl-4-[(2S)-2-[5-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-3-yl]carbamate

C28H45BN4O4 — CID 163663723

IUPACmethyl N-[(3S)-2-methyl-4-[(2S)-2-[5-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-3-yl]carbamate
SMILESCOC(=O)N[C@@H](C(C)C)C(C)N1CCC[C@H]1C1=NCC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2C)N1
InChIInChI=1S/C28H45BN4O4/c1-17(2)24(32-26(34)35-9)19(4)33-14-10-11-23(33)25-30-16-22(31-25)21-13-12-20(15-18(21)3)29-36-27(5,6)28(7,8)37-29/h12-13,15,17,19,22-24H,10-11,14,16H2,1-9H3,(H,30,31)(H,32,34)/t19?,22?,23-,24-/m0/s1
InChIKeyIWOIFKMNJPJIMG-NXZXNMDISA-N
MW512.50 g/mol
LogP3.57
Rot. Bonds7

About methyl N-[(3S)-2-methyl-4-[(2S)-2-[5-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-3-yl]carbamate

methyl N-[(3S)-2-methyl-4-[(2S)-2-[5-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-3-yl]carbamate (PubChem CID 163663723) has the molecular formula C28H45BN4O4 and a molecular weight of 512.50 g/mol. Its IUPAC name is methyl N-[(3S)-2-methyl-4-[(2S)-2-[5-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3S)-2-methyl-4-[(2S)-2-[5-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-3-yl]carbamate
PubChem CID163663723
Molecular FormulaC28H45BN4O4
Molecular Weight512.50 g/mol
Exact Mass512.35
IUPAC Namemethyl N-[(3S)-2-methyl-4-[(2S)-2-[5-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-3-yl]carbamate
SMILESCOC(=O)N[C@@H](C(C)C)C(C)N1CCC[C@H]1C1=NCC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2C)N1
InChIInChI=1S/C28H45BN4O4/c1-17(2)24(32-26(34)35-9)19(4)33-14-10-11-23(33)25-30-16-22(31-25)21-13-12-20(15-18(21)3)29-36-27(5,6)28(7,8)37-29/h12-13,15,17,19,22-24H,10-11,14,16H2,1-9H3,(H,30,31)(H,32,34)/t19?,22?,23-,24-/m0/s1
InChIKeyIWOIFKMNJPJIMG-NXZXNMDISA-N
XLogP3.57
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.50
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl N-[(3S)-2-methyl-4-[(2S)-2-[5-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl (2S)-4,4-difluoro-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 68235828
[4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]boronic acid
CID 70956814
tert-butyl (2S)-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610663
2-{5-Methyl-4-oxo-5-[4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenyl]-4,5-dihydro-1h-imidazol-2-yl}-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 66620709
methyl N-[(2S)-1-[(2S,4S)-4-cyano-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67522747
tert-butyl (3S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 68236168
[4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-2-yl]phenyl]boronic acid
CID 70831308
tert-butyl (2S,4R)-4-hydroxy-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 70879648
tert-butyl (2S,4S)-4-hydroxy-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 70879691
tert-butyl (2S)-2-[5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 70879702
tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 70911867
CID 88585334
CID 88585334

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S)-2-methyl-4-[(2S)-2-[5-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-3-yl]carbamate?
The IUPAC name of methyl N-[(3S)-2-methyl-4-[(2S)-2-[5-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-3-yl]carbamate (CID 163663723) is methyl N-[(3S)-2-methyl-4-[(2S)-2-[5-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-3-yl]carbamate.
What is the SMILES notation for methyl N-[(3S)-2-methyl-4-[(2S)-2-[5-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-3-yl]carbamate?
The canonical SMILES for methyl N-[(3S)-2-methyl-4-[(2S)-2-[5-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-3-yl]carbamate is COC(=O)N[C@@H](C(C)C)C(C)N1CCC[C@H]1C1=NCC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2C)N1.
What is the InChIKey of methyl N-[(3S)-2-methyl-4-[(2S)-2-[5-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-3-yl]carbamate?
The InChIKey is IWOIFKMNJPJIMG-NXZXNMDISA-N. The full InChI is InChI=1S/C28H45BN4O4/c1-17(2)24(32-26(34)35-9)19(4)33-14-10-11-23(33)25-30-16-22(31-25)21-13-12-20(15-18(21)3)29-36-27(5,6)28(7,8)37-29/h12-13,15,17,19,22-24H,10-11,14,16H2,1-9H3,(H,30,31)(H,32,34)/t19?,22?,23-,24-/m0/s1.
What are the key properties of methyl N-[(3S)-2-methyl-4-[(2S)-2-[5-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-3-yl]carbamate?
methyl N-[(3S)-2-methyl-4-[(2S)-2-[5-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-3-yl]carbamate has a molecular weight of 512.50 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3S)-2-methyl-4-[(2S)-2-[5-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-3-yl]carbamate is sourced from PubChem (CID 163663723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).