lithium;4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;tert-butyl N-[(3R)-1-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidin-3-yl]carbamate

C62H99Br2LiN12O13Si2 — CID 158371941

IUPAClithium;4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;tert-butyl N-[(3R)-1-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c(N)c1.CC(C)(C)OC(=O)Nc1ccc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c(NC(=O)c2nc(Br)cn2COCC[Si](C)(C)C)c1.C[Si](C)(C)CCOCn1cc(Br)nc1C(=O)[O-].[Li+]
InChIInChI=1S/C31H49BrN6O6Si.C21H34N4O4.C10H17BrN2O3Si.Li/c1-30(2,3)43-28(40)33-21-12-13-24(37-14-10-11-22(18-37)34-29(41)44-31(4,5)6)23(17-21)35-27(39)26-36-25(32)19-38(26)20-42-15-16-45(7,8)9;1-20(2,3)28-18(26)23-14-9-10-17(16(22)12-14)25-11-7-8-15(13-25)24-19(27)29-21(4,5)6;1-17(2,3)5-4-16-7-13-6-8(11)12-9(13)10(14)15;/h12-13,17,19,22H,10-11,14-16,18,20H2,1-9H3,(H,33,40)(H,34,41)(H,35,39);9-10,12,15H,7-8,11,13,22H2,1-6H3,(H,23,26)(H,24,27);6H,4-5,7H2,1-3H3,(H,14,15);/q;;;+1/p-1/t22-;15-;;/m11../s1
InChIKeyGUSHBKKHVADPPD-DQVIFZAISA-M
MW1443.47 g/mol
LogP9.49
Rot. Bonds19

About lithium;4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;tert-butyl N-[(3R)-1-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidin-3-yl]carbamate

lithium;4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;tert-butyl N-[(3R)-1-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidin-3-yl]carbamate (PubChem CID 158371941) has the molecular formula C62H99Br2LiN12O13Si2 and a molecular weight of 1443.47 g/mol. Its IUPAC name is lithium;4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;tert-butyl N-[(3R)-1-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Namelithium;4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;tert-butyl N-[(3R)-1-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidin-3-yl]carbamate
PubChem CID158371941
Molecular FormulaC62H99Br2LiN12O13Si2
Molecular Weight1443.47 g/mol
Exact Mass1440.55
IUPAC Namelithium;4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;tert-butyl N-[(3R)-1-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c(N)c1.CC(C)(C)OC(=O)Nc1ccc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c(NC(=O)c2nc(Br)cn2COCC[Si](C)(C)C)c1.C[Si](C)(C)CCOCn1cc(Br)nc1C(=O)[O-].[Li+]
InChIInChI=1S/C31H49BrN6O6Si.C21H34N4O4.C10H17BrN2O3Si.Li/c1-30(2,3)43-28(40)33-21-12-13-24(37-14-10-11-22(18-37)34-29(41)44-31(4,5)6)23(17-21)35-27(39)26-36-25(32)19-38(26)20-42-15-16-45(7,8)9;1-20(2,3)28-18(26)23-14-9-10-17(16(22)12-14)25-11-7-8-15(13-25)24-19(27)29-21(4,5)6;1-17(2,3)5-4-16-7-13-6-8(11)12-9(13)10(14)15;/h12-13,17,19,22H,10-11,14-16,18,20H2,1-9H3,(H,33,40)(H,34,41)(H,35,39);9-10,12,15H,7-8,11,13,22H2,1-6H3,(H,23,26)(H,24,27);6H,4-5,7H2,1-3H3,(H,14,15);/q;;;+1/p-1/t22-;15-;;/m11../s1
InChIKeyGUSHBKKHVADPPD-DQVIFZAISA-M
XLogP9.49
TPSA309.15 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001443.47
LogP ≤ 59.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze lithium;4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;tert-butyl N-[(3R)-1-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidin-3-yl]carbamate with MolForge

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Related Compounds

lithium;4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;tert-butyl N-[(3R)-1-(2-amino-6-fluorophenyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate;methane
CID 158427124
tert-butyl N-[1-[2-[[4-(2-chloro-6-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate
CID 89456338
[1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]-methylcarbamic acid
CID 89456231
tert-butyl N-[1-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperidin-3-yl]carbamate
CID 87669835
tert-butyl N-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]phenyl]carbamate
CID 66807308
tert-butyl N-[(3S)-1-(3-amino-4-pyridinyl)piperidin-3-yl]carbamate
CID 59332360
4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
CID 140827014
tert-butyl N-methyl-N-[1-[4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-[[1-(2-trimethylsilylethoxymethyl)-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]carbamate
CID 123724685
tert-butyl N-[4-[5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]carbamate
CID 152533189
tert-butyl N-[(3S)-1-[5-(4-acetamidophenyl)-2-chloro-4-pyridinyl]piperidin-3-yl]carbamate
CID 172626587
tert-butyl N-[(3S)-1-(6-bromo-2-pyridinyl)piperidin-3-yl]carbamate
CID 86318359
tert-butyl N-[(14S)-5-(methoxycarbonylamino)-9-oxo-16-(2-trimethylsilylethoxymethyl)-10-oxa-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-14-yl]carbamate
CID 123263810

Frequently Asked Questions

What is the IUPAC name of lithium;4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;tert-butyl N-[(3R)-1-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidin-3-yl]carbamate?
The IUPAC name of lithium;4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;tert-butyl N-[(3R)-1-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidin-3-yl]carbamate (CID 158371941) is lithium;4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;tert-butyl N-[(3R)-1-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidin-3-yl]carbamate.
What is the SMILES notation for lithium;4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;tert-butyl N-[(3R)-1-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidin-3-yl]carbamate?
The canonical SMILES for lithium;4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;tert-butyl N-[(3R)-1-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)Nc1ccc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c(N)c1.CC(C)(C)OC(=O)Nc1ccc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c(NC(=O)c2nc(Br)cn2COCC[Si](C)(C)C)c1.C[Si](C)(C)CCOCn1cc(Br)nc1C(=O)[O-].[Li+].
What is the InChIKey of lithium;4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;tert-butyl N-[(3R)-1-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidin-3-yl]carbamate?
The InChIKey is GUSHBKKHVADPPD-DQVIFZAISA-M. The full InChI is InChI=1S/C31H49BrN6O6Si.C21H34N4O4.C10H17BrN2O3Si.Li/c1-30(2,3)43-28(40)33-21-12-13-24(37-14-10-11-22(18-37)34-29(41)44-31(4,5)6)23(17-21)35-27(39)26-36-25(32)19-38(26)20-42-15-16-45(7,8)9;1-20(2,3)28-18(26)23-14-9-10-17(16(22)12-14)25-11-7-8-15(13-25)24-19(27)29-21(4,5)6;1-17(2,3)5-4-16-7-13-6-8(11)12-9(13)10(14)15;/h12-13,17,19,22H,10-11,14-16,18,20H2,1-9H3,(H,33,40)(H,34,41)(H,35,39);9-10,12,15H,7-8,11,13,22H2,1-6H3,(H,23,26)(H,24,27);6H,4-5,7H2,1-3H3,(H,14,15);/q;;;+1/p-1/t22-;15-;;/m11../s1.
What are the key properties of lithium;4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;tert-butyl N-[(3R)-1-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidin-3-yl]carbamate?
lithium;4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;tert-butyl N-[(3R)-1-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidin-3-yl]carbamate has a molecular weight of 1443.47 g/mol, XLogP of 9.49, 19 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate;tert-butyl N-[(3R)-1-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 158371941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).