[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-aminocyclopentane-1-carboxylate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate;methane;dihydrochloride

C46H60Cl2N6O10 — CID 158955230

IUPAC[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-aminocyclopentane-1-carboxylate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate;methane;dihydrochloride
SMILESC.CC(C)(C)OC(=O)NC1(C(=O)OCOC(=O)/C=C/c2ccc(Cn3ccnc3)cc2)CCCC1.Cl.Cl.NC1(C(=O)OCOC(=O)/C=C/c2ccc(Cn3ccnc3)cc2)CCCC1
InChIInChI=1S/C25H31N3O6.C20H23N3O4.CH4.2ClH/c1-24(2,3)34-23(31)27-25(12-4-5-13-25)22(30)33-18-32-21(29)11-10-19-6-8-20(9-7-19)16-28-15-14-26-17-28;21-20(9-1-2-10-20)19(25)27-15-26-18(24)8-7-16-3-5-17(6-4-16)13-23-12-11-22-14-23;;;/h6-11,14-15,17H,4-5,12-13,16,18H2,1-3H3,(H,27,31);3-8,11-12,14H,1-2,9-10,13,15,21H2;1H4;2*1H/b11-10+;8-7+;;;
InChIKeyWIDGHYKBNGULJB-KPKUQRTHSA-N
MW927.92 g/mol
LogP7.57
Rot. Bonds15

About [(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-aminocyclopentane-1-carboxylate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate;methane;dihydrochloride

[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-aminocyclopentane-1-carboxylate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate;methane;dihydrochloride (PubChem CID 158955230) has the molecular formula C46H60Cl2N6O10 and a molecular weight of 927.92 g/mol. Its IUPAC name is [(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-aminocyclopentane-1-carboxylate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate;methane;dihydrochloride.

Molecular Properties

Compound Name[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-aminocyclopentane-1-carboxylate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate;methane;dihydrochloride
PubChem CID158955230
Molecular FormulaC46H60Cl2N6O10
Molecular Weight927.92 g/mol
Exact Mass926.37
IUPAC Name[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-aminocyclopentane-1-carboxylate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate;methane;dihydrochloride
SMILESC.CC(C)(C)OC(=O)NC1(C(=O)OCOC(=O)/C=C/c2ccc(Cn3ccnc3)cc2)CCCC1.Cl.Cl.NC1(C(=O)OCOC(=O)/C=C/c2ccc(Cn3ccnc3)cc2)CCCC1
InChIInChI=1S/C25H31N3O6.C20H23N3O4.CH4.2ClH/c1-24(2,3)34-23(31)27-25(12-4-5-13-25)22(30)33-18-32-21(29)11-10-19-6-8-20(9-7-19)16-28-15-14-26-17-28;21-20(9-1-2-10-20)19(25)27-15-26-18(24)8-7-16-3-5-17(6-4-16)13-23-12-11-22-14-23;;;/h6-11,14-15,17H,4-5,12-13,16,18H2,1-3H3,(H,27,31);3-8,11-12,14H,1-2,9-10,13,15,21H2;1H4;2*1H/b11-10+;8-7+;;;
InChIKeyWIDGHYKBNGULJB-KPKUQRTHSA-N
XLogP7.57
TPSA205.19 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.92
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-aminocyclopentane-1-carboxylate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate;methane;dihydrochloride?
The IUPAC name of [(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-aminocyclopentane-1-carboxylate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate;methane;dihydrochloride (CID 158955230) is [(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-aminocyclopentane-1-carboxylate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate;methane;dihydrochloride.
What is the SMILES notation for [(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-aminocyclopentane-1-carboxylate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate;methane;dihydrochloride?
The canonical SMILES for [(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-aminocyclopentane-1-carboxylate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate;methane;dihydrochloride is C.CC(C)(C)OC(=O)NC1(C(=O)OCOC(=O)/C=C/c2ccc(Cn3ccnc3)cc2)CCCC1.Cl.Cl.NC1(C(=O)OCOC(=O)/C=C/c2ccc(Cn3ccnc3)cc2)CCCC1.
What is the InChIKey of [(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-aminocyclopentane-1-carboxylate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate;methane;dihydrochloride?
The InChIKey is WIDGHYKBNGULJB-KPKUQRTHSA-N. The full InChI is InChI=1S/C25H31N3O6.C20H23N3O4.CH4.2ClH/c1-24(2,3)34-23(31)27-25(12-4-5-13-25)22(30)33-18-32-21(29)11-10-19-6-8-20(9-7-19)16-28-15-14-26-17-28;21-20(9-1-2-10-20)19(25)27-15-26-18(24)8-7-16-3-5-17(6-4-16)13-23-12-11-22-14-23;;;/h6-11,14-15,17H,4-5,12-13,16,18H2,1-3H3,(H,27,31);3-8,11-12,14H,1-2,9-10,13,15,21H2;1H4;2*1H/b11-10+;8-7+;;;.
What are the key properties of [(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-aminocyclopentane-1-carboxylate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate;methane;dihydrochloride?
[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-aminocyclopentane-1-carboxylate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate;methane;dihydrochloride has a molecular weight of 927.92 g/mol, XLogP of 7.57, 15 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 1-aminocyclopentane-1-carboxylate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate;methane;dihydrochloride is sourced from PubChem (CID 158955230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).