tert-butyl 4-[(1S)-1-[3-[[(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoyl]oxymethyl]-2-methylphenyl]ethyl]imidazole-1-carboxylate

C29H40N4O5 — CID 170650396

IUPACtert-butyl 4-[(1S)-1-[3-[[(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoyl]oxymethyl]-2-methylphenyl]ethyl]imidazole-1-carboxylate
SMILESCC[C@H](C(=O)OCc1cccc([C@H](C)c2cn(C(=O)OC(C)(C)C)cn2)c1C)[C@H](CO)Cc1cncn1C
InChIInChI=1S/C29H40N4O5/c1-8-24(22(15-34)12-23-13-30-17-32(23)7)27(35)37-16-21-10-9-11-25(19(21)2)20(3)26-14-33(18-31-26)28(36)38-29(4,5)6/h9-11,13-14,17-18,20,22,24,34H,8,12,15-16H2,1-7H3/t20-,22-,24-/m0/s1
InChIKeyBGZHLVCPFXMNDD-SSPYTLHUSA-N
MW524.66 g/mol
LogP4.78
Rot. Bonds10

About tert-butyl 4-[(1S)-1-[3-[[(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoyl]oxymethyl]-2-methylphenyl]ethyl]imidazole-1-carboxylate

tert-butyl 4-[(1S)-1-[3-[[(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoyl]oxymethyl]-2-methylphenyl]ethyl]imidazole-1-carboxylate (PubChem CID 170650396) has the molecular formula C29H40N4O5 and a molecular weight of 524.66 g/mol. Its IUPAC name is tert-butyl 4-[(1S)-1-[3-[[(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoyl]oxymethyl]-2-methylphenyl]ethyl]imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1S)-1-[3-[[(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoyl]oxymethyl]-2-methylphenyl]ethyl]imidazole-1-carboxylate
PubChem CID170650396
Molecular FormulaC29H40N4O5
Molecular Weight524.66 g/mol
Exact Mass524.30
IUPAC Nametert-butyl 4-[(1S)-1-[3-[[(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoyl]oxymethyl]-2-methylphenyl]ethyl]imidazole-1-carboxylate
SMILESCC[C@H](C(=O)OCc1cccc([C@H](C)c2cn(C(=O)OC(C)(C)C)cn2)c1C)[C@H](CO)Cc1cncn1C
InChIInChI=1S/C29H40N4O5/c1-8-24(22(15-34)12-23-13-30-17-32(23)7)27(35)37-16-21-10-9-11-25(19(21)2)20(3)26-14-33(18-31-26)28(36)38-29(4,5)6/h9-11,13-14,17-18,20,22,24,34H,8,12,15-16H2,1-7H3/t20-,22-,24-/m0/s1
InChIKeyBGZHLVCPFXMNDD-SSPYTLHUSA-N
XLogP4.78
TPSA108.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.66
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[(1S)-1-[3-[[(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoyl]oxymethyl]-2-methylphenyl]ethyl]imidazole-1-carboxylate with MolForge

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Related Compounds

[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoate
CID 170650389
[2-methyl-3-[1-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]imidazol-4-yl]ethyl]phenyl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 68751807
CID 131864768
CID 131864768
[2-methyl-3-[(1S)-1-[1-(3-phenylpropanoyl)imidazol-4-yl]ethyl]phenyl]methyl 2-phenylpropanoate
CID 66799634
(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-[3-(trideuteriomethyl)imidazol-4-yl]butanoic acid
CID 162640869
tert-butyl 4-(3-methylbutan-2-yl)imidazole-1-carboxylate
CID 153447175
tert-butyl N-[(2S)-1-[4-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123434799
(2S,3S,4S,5R,6S)-6-[(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 171379143
tert-butyl 4-benzylimidazole-1-carboxylate
CID 22958810
(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7018763
(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid
CID 67703673
tert-butyl 4-phenylimidazole-1-carboxylate
CID 141103955

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1S)-1-[3-[[(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoyl]oxymethyl]-2-methylphenyl]ethyl]imidazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1S)-1-[3-[[(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoyl]oxymethyl]-2-methylphenyl]ethyl]imidazole-1-carboxylate (CID 170650396) is tert-butyl 4-[(1S)-1-[3-[[(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoyl]oxymethyl]-2-methylphenyl]ethyl]imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1S)-1-[3-[[(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoyl]oxymethyl]-2-methylphenyl]ethyl]imidazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1S)-1-[3-[[(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoyl]oxymethyl]-2-methylphenyl]ethyl]imidazole-1-carboxylate is CC[C@H](C(=O)OCc1cccc([C@H](C)c2cn(C(=O)OC(C)(C)C)cn2)c1C)[C@H](CO)Cc1cncn1C.
What is the InChIKey of tert-butyl 4-[(1S)-1-[3-[[(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoyl]oxymethyl]-2-methylphenyl]ethyl]imidazole-1-carboxylate?
The InChIKey is BGZHLVCPFXMNDD-SSPYTLHUSA-N. The full InChI is InChI=1S/C29H40N4O5/c1-8-24(22(15-34)12-23-13-30-17-32(23)7)27(35)37-16-21-10-9-11-25(19(21)2)20(3)26-14-33(18-31-26)28(36)38-29(4,5)6/h9-11,13-14,17-18,20,22,24,34H,8,12,15-16H2,1-7H3/t20-,22-,24-/m0/s1.
What are the key properties of tert-butyl 4-[(1S)-1-[3-[[(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoyl]oxymethyl]-2-methylphenyl]ethyl]imidazole-1-carboxylate?
tert-butyl 4-[(1S)-1-[3-[[(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoyl]oxymethyl]-2-methylphenyl]ethyl]imidazole-1-carboxylate has a molecular weight of 524.66 g/mol, XLogP of 4.78, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1S)-1-[3-[[(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoyl]oxymethyl]-2-methylphenyl]ethyl]imidazole-1-carboxylate is sourced from PubChem (CID 170650396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).