methyl 3-(1H-imidazol-5-yl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoate

C22H30N4O5 — CID 14560189

IUPACmethyl 3-(1H-imidazol-5-yl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoate
SMILESCOC(=O)C(Cc1cnc[nH]1)N(C)C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H30N4O5/c1-22(2,3)31-21(29)25-17(11-15-9-7-6-8-10-15)19(27)26(4)18(20(28)30-5)12-16-13-23-14-24-16/h6-10,13-14,17-18H,11-12H2,1-5H3,(H,23,24)(H,25,29)
InChIKeyHCVIBJJCQOBKTB-UHFFFAOYSA-N
MW430.51 g/mol
LogP2.09
Rot. Bonds8

About methyl 3-(1H-imidazol-5-yl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoate

methyl 3-(1H-imidazol-5-yl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoate (PubChem CID 14560189) has the molecular formula C22H30N4O5 and a molecular weight of 430.51 g/mol. Its IUPAC name is methyl 3-(1H-imidazol-5-yl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(1H-imidazol-5-yl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoate
PubChem CID14560189
Molecular FormulaC22H30N4O5
Molecular Weight430.51 g/mol
Exact Mass430.22
IUPAC Namemethyl 3-(1H-imidazol-5-yl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoate
SMILESCOC(=O)C(Cc1cnc[nH]1)N(C)C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H30N4O5/c1-22(2,3)31-21(29)25-17(11-15-9-7-6-8-10-15)19(27)26(4)18(20(28)30-5)12-16-13-23-14-24-16/h6-10,13-14,17-18H,11-12H2,1-5H3,(H,23,24)(H,25,29)
InChIKeyHCVIBJJCQOBKTB-UHFFFAOYSA-N
XLogP2.09
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 14560184
tert-butyl N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 18645442
2-[[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid
CID 21303285
(2S)-3-(1H-imidazol-5-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoic acid
CID 175125515
(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]-3-phenylpropanoyl]amino]propanoate
CID 44629666
tert-butyl N-[1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42943863
tert-butyl N-[(2S)-1-[[(2R)-1-amino-3-ethylsulfanyl-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 57102899
tert-butyl N-[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-[(1S,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 54569192
tert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 127261982
(3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 70415340
methyl (2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 12807326
methyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 51404153

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1H-imidazol-5-yl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoate?
The IUPAC name of methyl 3-(1H-imidazol-5-yl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoate (CID 14560189) is methyl 3-(1H-imidazol-5-yl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoate.
What is the SMILES notation for methyl 3-(1H-imidazol-5-yl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoate?
The canonical SMILES for methyl 3-(1H-imidazol-5-yl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoate is COC(=O)C(Cc1cnc[nH]1)N(C)C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-(1H-imidazol-5-yl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoate?
The InChIKey is HCVIBJJCQOBKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O5/c1-22(2,3)31-21(29)25-17(11-15-9-7-6-8-10-15)19(27)26(4)18(20(28)30-5)12-16-13-23-14-24-16/h6-10,13-14,17-18H,11-12H2,1-5H3,(H,23,24)(H,25,29).
What are the key properties of methyl 3-(1H-imidazol-5-yl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoate?
methyl 3-(1H-imidazol-5-yl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoate has a molecular weight of 430.51 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1H-imidazol-5-yl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoate is sourced from PubChem (CID 14560189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).