1-[4-[4-[(2S)-2-amino-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethanone;tert-butyl N-[(2R)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]carbamate;methane;hydrochloride

C39H59ClN6O6 — CID 159063298

IUPAC1-[4-[4-[(2S)-2-amino-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethanone;tert-butyl N-[(2R)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]carbamate;methane;hydrochloride
SMILESC.C.CC(=O)c1nc(-c2ccc(C[C@H](CCO)NC(=O)OC(C)(C)C)cc2)cn1C.CC(=O)c1nc(-c2ccc(C[C@H](N)CCO)cc2)cn1C.Cl
InChIInChI=1S/C21H29N3O4.C16H21N3O2.2CH4.ClH/c1-14(26)19-23-18(13-24(19)5)16-8-6-15(7-9-16)12-17(10-11-25)22-20(27)28-21(2,3)4;1-11(21)16-18-15(10-19(16)2)13-5-3-12(4-6-13)9-14(17)7-8-20;;;/h6-9,13,17,25H,10-12H2,1-5H3,(H,22,27);3-6,10,14,20H,7-9,17H2,1-2H3;2*1H4;1H/t17-;14-;;;/m01.../s1
InChIKeyIJDPYFJXGZQQOB-YEBPHFHLSA-N
MW743.39 g/mol
LogP6.34
Rot. Bonds13

About 1-[4-[4-[(2S)-2-amino-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethanone;tert-butyl N-[(2R)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]carbamate;methane;hydrochloride

1-[4-[4-[(2S)-2-amino-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethanone;tert-butyl N-[(2R)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]carbamate;methane;hydrochloride (PubChem CID 159063298) has the molecular formula C39H59ClN6O6 and a molecular weight of 743.39 g/mol. Its IUPAC name is 1-[4-[4-[(2S)-2-amino-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethanone;tert-butyl N-[(2R)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]carbamate;methane;hydrochloride.

Molecular Properties

Compound Name1-[4-[4-[(2S)-2-amino-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethanone;tert-butyl N-[(2R)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]carbamate;methane;hydrochloride
PubChem CID159063298
Molecular FormulaC39H59ClN6O6
Molecular Weight743.39 g/mol
Exact Mass742.42
IUPAC Name1-[4-[4-[(2S)-2-amino-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethanone;tert-butyl N-[(2R)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]carbamate;methane;hydrochloride
SMILESC.C.CC(=O)c1nc(-c2ccc(C[C@H](CCO)NC(=O)OC(C)(C)C)cc2)cn1C.CC(=O)c1nc(-c2ccc(C[C@H](N)CCO)cc2)cn1C.Cl
InChIInChI=1S/C21H29N3O4.C16H21N3O2.2CH4.ClH/c1-14(26)19-23-18(13-24(19)5)16-8-6-15(7-9-16)12-17(10-11-25)22-20(27)28-21(2,3)4;1-11(21)16-18-15(10-19(16)2)13-5-3-12(4-6-13)9-14(17)7-8-20;;;/h6-9,13,17,25H,10-12H2,1-5H3,(H,22,27);3-6,10,14,20H,7-9,17H2,1-2H3;2*1H4;1H/t17-;14-;;;/m01.../s1
InChIKeyIJDPYFJXGZQQOB-YEBPHFHLSA-N
XLogP6.34
TPSA174.59 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500743.39
LogP ≤ 56.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 1-[4-[4-[(2S)-2-amino-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethanone;tert-butyl N-[(2R)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]carbamate;methane;hydrochloride with MolForge

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Related Compounds

tert-butyl N-[(2R)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]carbamate
CID 70902351
(4R)-5-[4-[2-[methoxy(methyl)carbamoyl]-1-methylimidazol-4-yl]phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 87495867
N-[1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 67277848
3-aminopentane-1,5-diol;tert-butyl N-(1,5-dihydroxypentan-3-yl)carbamate
CID 161209613
N-[1-[4-[2-(1-aminoethyl)-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 70973511
tert-butyl N-[(2R)-1-hydroxy-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 71511817
tert-butyl N-[1-hydroxy-3-(4-iodophenyl)propan-2-yl]carbamate
CID 45358210
tert-butyl N-[1-amino-3-(4-methylphenyl)propan-2-yl]carbamate
CID 84729717
tert-butyl N-[(2S)-1-[4-(2-amino-6-chloropyrimidin-4-yl)phenyl]-3-oxobutan-2-yl]carbamate
CID 88958349
potassium;hydride;(4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 173034274
methyl (2S)-2-amino-3-[4-(5-chloro-1-methyl-2-oxo-3-pyridinyl)phenyl]propanoate;methyl (2S)-3-[4-(5-chloro-1-methyl-2-oxo-3-pyridinyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
CID 159935380
tert-butyl N-(5-amino-5-oxo-1-phenylpentan-2-yl)carbamate
CID 175023120

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(2S)-2-amino-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethanone;tert-butyl N-[(2R)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]carbamate;methane;hydrochloride?
The IUPAC name of 1-[4-[4-[(2S)-2-amino-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethanone;tert-butyl N-[(2R)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]carbamate;methane;hydrochloride (CID 159063298) is 1-[4-[4-[(2S)-2-amino-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethanone;tert-butyl N-[(2R)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]carbamate;methane;hydrochloride.
What is the SMILES notation for 1-[4-[4-[(2S)-2-amino-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethanone;tert-butyl N-[(2R)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]carbamate;methane;hydrochloride?
The canonical SMILES for 1-[4-[4-[(2S)-2-amino-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethanone;tert-butyl N-[(2R)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]carbamate;methane;hydrochloride is C.C.CC(=O)c1nc(-c2ccc(C[C@H](CCO)NC(=O)OC(C)(C)C)cc2)cn1C.CC(=O)c1nc(-c2ccc(C[C@H](N)CCO)cc2)cn1C.Cl.
What is the InChIKey of 1-[4-[4-[(2S)-2-amino-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethanone;tert-butyl N-[(2R)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]carbamate;methane;hydrochloride?
The InChIKey is IJDPYFJXGZQQOB-YEBPHFHLSA-N. The full InChI is InChI=1S/C21H29N3O4.C16H21N3O2.2CH4.ClH/c1-14(26)19-23-18(13-24(19)5)16-8-6-15(7-9-16)12-17(10-11-25)22-20(27)28-21(2,3)4;1-11(21)16-18-15(10-19(16)2)13-5-3-12(4-6-13)9-14(17)7-8-20;;;/h6-9,13,17,25H,10-12H2,1-5H3,(H,22,27);3-6,10,14,20H,7-9,17H2,1-2H3;2*1H4;1H/t17-;14-;;;/m01.../s1.
What are the key properties of 1-[4-[4-[(2S)-2-amino-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethanone;tert-butyl N-[(2R)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]carbamate;methane;hydrochloride?
1-[4-[4-[(2S)-2-amino-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethanone;tert-butyl N-[(2R)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]carbamate;methane;hydrochloride has a molecular weight of 743.39 g/mol, XLogP of 6.34, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(2S)-2-amino-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethanone;tert-butyl N-[(2R)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]carbamate;methane;hydrochloride is sourced from PubChem (CID 159063298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).