dicesium;chloromethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;deuterio(fluoro)methane;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;oxido formate;hydrochloride

C48H65Cl2Cs2FN6O15 — CID 161242529

About dicesium;chloromethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;deuterio(fluoro)methane;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;oxido formate;hydrochloride

dicesium;chloromethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;deuterio(fluoro)methane;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;oxido formate;hydrochloride (PubChem CID 161242529) has the molecular formula C48H65Cl2Cs2FN6O15 and a molecular weight of 1322.80 g/mol. Its IUPAC name is dicesium;chloromethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;deuterio(fluoro)methane;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;oxido formate;hydrochloride.

Molecular Properties

• Compound Name: dicesium;chloromethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;deuterio(fluoro)methane;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;oxido formate;hydrochloride
• PubChem CID: 161242529
• Molecular Formula: C48H65Cl2Cs2FN6O15
• Molecular Weight: 1322.80 g/mol
• Exact Mass: 1321.20
• IUPAC Name: dicesium;chloromethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;deuterio(fluoro)methane;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;oxido formate;hydrochloride
• SMILES: CC(CC(=O)OCCl)NC(=O)OC(C)(C)C.CC(CC(=O)OCOC(=O)/C=C/c1ccc(Cn2ccnc2)cc1)NC(=O)OC(C)(C)C.Cl.O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1.O=CO[O-].[2H]CF.[Cs+].[Cs+].[H-]
• InChI: InChI=1S/C23H29N3O6.C13H12N2O2.C10H18ClNO4.CH3F.CH2O3.ClH.2Cs.H/c1-17(25-22(29)32-23(2,3)4)13-21(28)31-16-30-20(27)10-9-18-5-7-19(8-6-18)14-26-12-11-24-15-26;16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15;1-7(5-8(13)15-6-11)12-9(14)16-10(2,3)4;1-2;2-1-4-3;;;;/h5-12,15,17H,13-14,16H2,1-4H3,(H,25,29);1-8,10H,9H2,(H,16,17);7H,5-6H2,1-4H3,(H,12,14);1H3;1,3H;1H;;;/q;;;;;;2*+1;-1/p-1/b10-9+;6-5+;;;;;;;/i;;;1D
• InChIKey: ORGBIEBGAHYGBB-KBDXIZJTSA-M
• XLogP: 0.91
• TPSA: 277.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1322.80
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 dicesium;chloromethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;deuterio(fluoro)methane;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;oxido formate;hydrochloride?

The IUPAC name of dicesium;chloromethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;deuterio(fluoro)methane;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;oxido formate;hydrochloride (CID 161242529) is dicesium;chloromethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;deuterio(fluoro)methane;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;oxido formate;hydrochloride.

What is the SMILES notation for dicesium;chloromethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;deuterio(fluoro)methane;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;oxido formate;hydrochloride?

The canonical SMILES for dicesium;chloromethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;deuterio(fluoro)methane;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;oxido formate;hydrochloride is CC(CC(=O)OCCl)NC(=O)OC(C)(C)C.CC(CC(=O)OCOC(=O)/C=C/c1ccc(Cn2ccnc2)cc1)NC(=O)OC(C)(C)C.Cl.O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1.O=CO[O-].[2H]CF.[Cs+].[Cs+].[H-].

What is the InChIKey of dicesium;chloromethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;deuterio(fluoro)methane;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;oxido formate;hydrochloride?

The InChIKey is ORGBIEBGAHYGBB-KBDXIZJTSA-M. The full InChI is InChI=1S/C23H29N3O6.C13H12N2O2.C10H18ClNO4.CH3F.CH2O3.ClH.2Cs.H/c1-17(25-22(29)32-23(2,3)4)13-21(28)31-16-30-20(27)10-9-18-5-7-19(8-6-18)14-26-12-11-24-15-26;16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15;1-7(5-8(13)15-6-11)12-9(14)16-10(2,3)4;1-2;2-1-4-3;;;;/h5-12,15,17H,13-14,16H2,1-4H3,(H,25,29);1-8,10H,9H2,(H,16,17);7H,5-6H2,1-4H3,(H,12,14);1H3;1,3H;1H;;;/q;;;;;;2*+1;-1/p-1/b10-9+;6-5+;;;;;;;/i;;;1D;;;;;.

What are the key properties of dicesium;chloromethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;deuterio(fluoro)methane;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;oxido formate;hydrochloride?

dicesium;chloromethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;deuterio(fluoro)methane;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;oxido formate;hydrochloride has a molecular weight of 1322.80 g/mol, XLogP of 0.91, 18 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;chloromethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;deuterio(fluoro)methane;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;oxido formate;hydrochloride is sourced from PubChem (CID 161242529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).