benzyl (2S)-4-methyl-2-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate

C25H34N4O6 — CID 16746570

IUPACbenzyl (2S)-4-methyl-2-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate
SMILESCC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C25H34N4O6/c1-15(2)12-18(24(33)34-13-17-10-8-7-9-11-17)29-22(31)20-19(26-14-27-20)21(30)28-16(3)23(32)35-25(4,5)6/h7-11,14-16,18H,12-13H2,1-6H3,(H,26,27)(H,28,30)(H,29,31)/t16-,18-/m0/s1
InChIKeyHMSVFJMOSBAOCY-WMZOPIPTSA-N
MW486.57 g/mol
LogP2.76
Rot. Bonds10

About benzyl (2S)-4-methyl-2-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate

benzyl (2S)-4-methyl-2-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate (PubChem CID 16746570) has the molecular formula C25H34N4O6 and a molecular weight of 486.57 g/mol. Its IUPAC name is benzyl (2S)-4-methyl-2-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate.

Molecular Properties

Compound Namebenzyl (2S)-4-methyl-2-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate
PubChem CID16746570
Molecular FormulaC25H34N4O6
Molecular Weight486.57 g/mol
Exact Mass486.25
IUPAC Namebenzyl (2S)-4-methyl-2-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate
SMILESCC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C25H34N4O6/c1-15(2)12-18(24(33)34-13-17-10-8-7-9-11-17)29-22(31)20-19(26-14-27-20)21(30)28-16(3)23(32)35-25(4,5)6/h7-11,14-16,18H,12-13H2,1-6H3,(H,26,27)(H,28,30)(H,29,31)/t16-,18-/m0/s1
InChIKeyHMSVFJMOSBAOCY-WMZOPIPTSA-N
XLogP2.76
TPSA139.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze benzyl (2S)-4-methyl-2-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate with MolForge

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Related Compounds

4-[[[5-[[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxohexan-2-yl]amino]-oxomethyl]-1H-imidazol-4-yl]-oxomethyl]amino]benzoic acid ethyl ester
CID 16746599
Ilp-IV-50
CID 16746604
Ilp-IV-15
CID 16746610
(phenylmethyl) (2S)-2-[[5-(3,4-dihydro-1H-isoquinolin-2-ylcarbonyl)-1H-imidazol-4-yl]carbonylamino]-4-methyl-pentanoate
CID 16746565
Ilp-IV-14
CID 16746597
Ilp-IV-11
CID 16746616
Ilp-IV-19
CID 16746630
Dipeptidyl nitrile, 16g
CID 23648427
Ilp-III-3
CID 24793486
N-[(Phenylmethoxy)carbonyl]-L-valine 2-[(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy]ethyl ester
CID 135467921
Ilp-IV-38
CID 16746594
Ilp-II-109
CID 24793387

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-methyl-2-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate?
The IUPAC name of benzyl (2S)-4-methyl-2-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate (CID 16746570) is benzyl (2S)-4-methyl-2-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate.
What is the SMILES notation for benzyl (2S)-4-methyl-2-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate?
The canonical SMILES for benzyl (2S)-4-methyl-2-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate is CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-4-methyl-2-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate?
The InChIKey is HMSVFJMOSBAOCY-WMZOPIPTSA-N. The full InChI is InChI=1S/C25H34N4O6/c1-15(2)12-18(24(33)34-13-17-10-8-7-9-11-17)29-22(31)20-19(26-14-27-20)21(30)28-16(3)23(32)35-25(4,5)6/h7-11,14-16,18H,12-13H2,1-6H3,(H,26,27)(H,28,30)(H,29,31)/t16-,18-/m0/s1.
What are the key properties of benzyl (2S)-4-methyl-2-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate?
benzyl (2S)-4-methyl-2-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate has a molecular weight of 486.57 g/mol, XLogP of 2.76, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-methyl-2-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate is sourced from PubChem (CID 16746570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).