[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl (2S)-2-amino-3-methylbutanoate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methane;dihydrochloride

C44H60Cl2N6O10 — CID 162210318

About [(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl (2S)-2-amino-3-methylbutanoate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methane;dihydrochloride

[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl (2S)-2-amino-3-methylbutanoate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methane;dihydrochloride (PubChem CID 162210318) has the molecular formula C44H60Cl2N6O10 and a molecular weight of 903.90 g/mol. Its IUPAC name is [(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl (2S)-2-amino-3-methylbutanoate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methane;dihydrochloride.

Molecular Properties

• Compound Name: [(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl (2S)-2-amino-3-methylbutanoate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methane;dihydrochloride
• PubChem CID: 162210318
• Molecular Formula: C44H60Cl2N6O10
• Molecular Weight: 903.90 g/mol
• Exact Mass: 902.37
• IUPAC Name: [(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl (2S)-2-amino-3-methylbutanoate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methane;dihydrochloride
• SMILES: C.CC(C)[C@H](N)C(=O)OCOC(=O)/C=C/c1ccc(Cn2ccnc2)cc1.CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCOC(=O)/C=C/c1ccc(Cn2ccnc2)cc1.Cl.Cl
• InChI: InChI=1S/C24H31N3O6.C19H23N3O4.CH4.2ClH/c1-17(2)21(26-23(30)33-24(3,4)5)22(29)32-16-31-20(28)11-10-18-6-8-19(9-7-18)14-27-13-12-25-15-27;1-14(2)18(20)19(24)26-13-25-17(23)8-7-15-3-5-16(6-4-15)11-22-10-9-21-12-22;;;/h6-13,15,17,21H,14,16H2,1-5H3,(H,26,30);3-10,12,14,18H,11,13,20H2,1-2H3;1H4;2*1H/b11-10+;8-7+;;;/t21-;18-;;;/m00.../s1
• InChIKey: MTSOBHPNCZBMSP-PGOVXBETSA-N
• XLogP: 6.99
• TPSA: 205.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.90
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl (2S)-2-amino-3-methylbutanoate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methane;dihydrochloride?

The IUPAC name of [(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl (2S)-2-amino-3-methylbutanoate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methane;dihydrochloride (CID 162210318) is [(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl (2S)-2-amino-3-methylbutanoate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methane;dihydrochloride.

What is the SMILES notation for [(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl (2S)-2-amino-3-methylbutanoate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methane;dihydrochloride?

The canonical SMILES for [(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl (2S)-2-amino-3-methylbutanoate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methane;dihydrochloride is C.CC(C)[C@H](N)C(=O)OCOC(=O)/C=C/c1ccc(Cn2ccnc2)cc1.CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCOC(=O)/C=C/c1ccc(Cn2ccnc2)cc1.Cl.Cl.

What is the InChIKey of [(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl (2S)-2-amino-3-methylbutanoate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methane;dihydrochloride?

The InChIKey is MTSOBHPNCZBMSP-PGOVXBETSA-N. The full InChI is InChI=1S/C24H31N3O6.C19H23N3O4.CH4.2ClH/c1-17(2)21(26-23(30)33-24(3,4)5)22(29)32-16-31-20(28)11-10-18-6-8-19(9-7-18)14-27-13-12-25-15-27;1-14(2)18(20)19(24)26-13-25-17(23)8-7-15-3-5-16(6-4-15)11-22-10-9-21-12-22;;;/h6-13,15,17,21H,14,16H2,1-5H3,(H,26,30);3-10,12,14,18H,11,13,20H2,1-2H3;1H4;2*1H/b11-10+;8-7+;;;/t21-;18-;;;/m00.../s1.

What are the key properties of [(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl (2S)-2-amino-3-methylbutanoate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methane;dihydrochloride?

[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl (2S)-2-amino-3-methylbutanoate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methane;dihydrochloride has a molecular weight of 903.90 g/mol, XLogP of 6.99, 17 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl (2S)-2-amino-3-methylbutanoate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methane;dihydrochloride is sourced from PubChem (CID 162210318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).