(Z)-but-2-enedioic acid;methyl 2-methoxy-5-[[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoate

C25H27N3O7 — CID 162339182

IUPAC(Z)-but-2-enedioic acid;methyl 2-methoxy-5-[[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoate
SMILESCOC(=O)c1cc(CN[C@@H](C)c2ncc(-c3ccccc3)[nH]2)ccc1OC.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H23N3O3.C4H4O4/c1-14(20-23-13-18(24-20)16-7-5-4-6-8-16)22-12-15-9-10-19(26-2)17(11-15)21(25)27-3;5-3(6)1-2-4(7)8/h4-11,13-14,22H,12H2,1-3H3,(H,23,24);1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-;/m0./s1
InChIKeyRTOCEWDNWFQZCP-FXSDFHGDSA-N
MW481.51 g/mol
LogP3.43
Rot. Bonds9

About (Z)-but-2-enedioic acid;methyl 2-methoxy-5-[[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoate

(Z)-but-2-enedioic acid;methyl 2-methoxy-5-[[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoate (PubChem CID 162339182) has the molecular formula C25H27N3O7 and a molecular weight of 481.51 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;methyl 2-methoxy-5-[[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoate.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;methyl 2-methoxy-5-[[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoate
PubChem CID162339182
Molecular FormulaC25H27N3O7
Molecular Weight481.51 g/mol
Exact Mass481.18
IUPAC Name(Z)-but-2-enedioic acid;methyl 2-methoxy-5-[[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoate
SMILESCOC(=O)c1cc(CN[C@@H](C)c2ncc(-c3ccccc3)[nH]2)ccc1OC.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H23N3O3.C4H4O4/c1-14(20-23-13-18(24-20)16-7-5-4-6-8-16)22-12-15-9-10-19(26-2)17(11-15)21(25)27-3;5-3(6)1-2-4(7)8/h4-11,13-14,22H,12H2,1-3H3,(H,23,24);1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-;/m0./s1
InChIKeyRTOCEWDNWFQZCP-FXSDFHGDSA-N
XLogP3.43
TPSA150.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methoxy-5-[[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoate
CID 118989126
(1S)-N-[(4-methoxy-3-methylphenyl)methyl]-1-(5-phenyl-1H-imidazol-2-yl)ethanamine
CID 89492565
methyl 2-methoxy-5-[[(5-phenyl-1H-pyrazole-4-carbonyl)amino]methyl]benzoate
CID 17415360
methyl 2-methoxy-5-[[(5-phenyl-1,2,4-oxadiazol-3-yl)amino]methyl]benzoate
CID 133481785
methyl 5-[[[1-(3-butyl-2-phenylimidazol-4-yl)-2-phenylethyl]amino]methyl]-2-methoxybenzoate
CID 91048892
5-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid;5-[[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid;methyl 5-[[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoate
CID 157235084
methyl 5-(aminooxymethyl)-2-methoxybenzoate
CID 59478628
1-[(3-acetyl-4-methoxyphenyl)methyl]-1-[1-(5-phenyl-1H-imidazol-2-yl)ethyl]-3-propylurea;4-ethyl-3,5-dimethylbenzamide
CID 142547855
methyl 5-(methanesulfonamidomethyl)-2-methoxybenzoate
CID 51179291
N-[4-amino-1-(5-phenyl-1H-imidazol-2-yl)butyl]-2-methoxybenzamide
CID 170342320
5-[[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid
CID 59371802
methyl 2-methoxy-5-[[[2-(methylamino)acetyl]amino]methyl]benzoate
CID 119726463

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;methyl 2-methoxy-5-[[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoate?
The IUPAC name of (Z)-but-2-enedioic acid;methyl 2-methoxy-5-[[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoate (CID 162339182) is (Z)-but-2-enedioic acid;methyl 2-methoxy-5-[[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoate.
What is the SMILES notation for (Z)-but-2-enedioic acid;methyl 2-methoxy-5-[[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoate?
The canonical SMILES for (Z)-but-2-enedioic acid;methyl 2-methoxy-5-[[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoate is COC(=O)c1cc(CN[C@@H](C)c2ncc(-c3ccccc3)[nH]2)ccc1OC.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;methyl 2-methoxy-5-[[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoate?
The InChIKey is RTOCEWDNWFQZCP-FXSDFHGDSA-N. The full InChI is InChI=1S/C21H23N3O3.C4H4O4/c1-14(20-23-13-18(24-20)16-7-5-4-6-8-16)22-12-15-9-10-19(26-2)17(11-15)21(25)27-3;5-3(6)1-2-4(7)8/h4-11,13-14,22H,12H2,1-3H3,(H,23,24);1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-;/m0./s1.
What are the key properties of (Z)-but-2-enedioic acid;methyl 2-methoxy-5-[[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoate?
(Z)-but-2-enedioic acid;methyl 2-methoxy-5-[[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoate has a molecular weight of 481.51 g/mol, XLogP of 3.43, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;methyl 2-methoxy-5-[[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoate is sourced from PubChem (CID 162339182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).