ethyl 2-[(2-chlorophenyl)methyl-[(E)-2-cyano-2-isocyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate;ethyl 2-[[(Z)-2-cyano-2-isocyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate

C43H59ClN10O8 — CID 157280039

IUPACethyl 2-[(2-chlorophenyl)methyl-[(E)-2-cyano-2-isocyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate;ethyl 2-[[(Z)-2-cyano-2-isocyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate
SMILES[C-]#[N+]/C(C#N)=C(/N(CC(=O)OCC)Cc1ccccc1Cl)N1CCC[C@@H](NC(=O)OC(C)(C)C)C1.[C-]#[N+]/C(C#N)=C(/NCC(=O)OCC)N1CCC[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H32ClN5O4.C18H27N5O4/c1-6-34-22(32)17-31(15-18-10-7-8-12-20(18)26)23(21(14-27)28-5)30-13-9-11-19(16-30)29-24(33)35-25(2,3)4;1-6-26-15(24)11-21-16(14(10-19)20-5)23-9-7-8-13(12-23)22-17(25)27-18(2,3)4/h7-8,10,12,19H,6,9,11,13,15-17H2,1-4H3,(H,29,33);13,21H,6-9,11-12H2,1-4H3,(H,22,25)/b23-21+;16-14-/t19-;13-/m11/s1
InChIKeyAZOCIIGAUWXKRQ-LEVXYHRBSA-N
MW879.46 g/mol
LogP6.05
Rot. Bonds14

About ethyl 2-[(2-chlorophenyl)methyl-[(E)-2-cyano-2-isocyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate;ethyl 2-[[(Z)-2-cyano-2-isocyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate

ethyl 2-[(2-chlorophenyl)methyl-[(E)-2-cyano-2-isocyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate;ethyl 2-[[(Z)-2-cyano-2-isocyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate (PubChem CID 157280039) has the molecular formula C43H59ClN10O8 and a molecular weight of 879.46 g/mol. Its IUPAC name is ethyl 2-[(2-chlorophenyl)methyl-[(E)-2-cyano-2-isocyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate;ethyl 2-[[(Z)-2-cyano-2-isocyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-chlorophenyl)methyl-[(E)-2-cyano-2-isocyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate;ethyl 2-[[(Z)-2-cyano-2-isocyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate
PubChem CID157280039
Molecular FormulaC43H59ClN10O8
Molecular Weight879.46 g/mol
Exact Mass878.42
IUPAC Nameethyl 2-[(2-chlorophenyl)methyl-[(E)-2-cyano-2-isocyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate;ethyl 2-[[(Z)-2-cyano-2-isocyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate
SMILES[C-]#[N+]/C(C#N)=C(/N(CC(=O)OCC)Cc1ccccc1Cl)N1CCC[C@@H](NC(=O)OC(C)(C)C)C1.[C-]#[N+]/C(C#N)=C(/NCC(=O)OCC)N1CCC[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H32ClN5O4.C18H27N5O4/c1-6-34-22(32)17-31(15-18-10-7-8-12-20(18)26)23(21(14-27)28-5)30-13-9-11-19(16-30)29-24(33)35-25(2,3)4;1-6-26-15(24)11-21-16(14(10-19)20-5)23-9-7-8-13(12-23)22-17(25)27-18(2,3)4/h7-8,10,12,19H,6,9,11,13,15-17H2,1-4H3,(H,29,33);13,21H,6-9,11-12H2,1-4H3,(H,22,25)/b23-21+;16-14-/t19-;13-/m11/s1
InChIKeyAZOCIIGAUWXKRQ-LEVXYHRBSA-N
XLogP6.05
TPSA207.31 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.46
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze ethyl 2-[(2-chlorophenyl)methyl-[(E)-2-cyano-2-isocyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate;ethyl 2-[[(Z)-2-cyano-2-isocyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chlorophenyl)methyl-[(E)-2-cyano-2-isocyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate;ethyl 2-[[(Z)-2-cyano-2-isocyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate?
The IUPAC name of ethyl 2-[(2-chlorophenyl)methyl-[(E)-2-cyano-2-isocyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate;ethyl 2-[[(Z)-2-cyano-2-isocyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate (CID 157280039) is ethyl 2-[(2-chlorophenyl)methyl-[(E)-2-cyano-2-isocyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate;ethyl 2-[[(Z)-2-cyano-2-isocyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate.
What is the SMILES notation for ethyl 2-[(2-chlorophenyl)methyl-[(E)-2-cyano-2-isocyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate;ethyl 2-[[(Z)-2-cyano-2-isocyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate?
The canonical SMILES for ethyl 2-[(2-chlorophenyl)methyl-[(E)-2-cyano-2-isocyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate;ethyl 2-[[(Z)-2-cyano-2-isocyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate is [C-]#[N+]/C(C#N)=C(/N(CC(=O)OCC)Cc1ccccc1Cl)N1CCC[C@@H](NC(=O)OC(C)(C)C)C1.[C-]#[N+]/C(C#N)=C(/NCC(=O)OCC)N1CCC[C@@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of ethyl 2-[(2-chlorophenyl)methyl-[(E)-2-cyano-2-isocyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate;ethyl 2-[[(Z)-2-cyano-2-isocyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate?
The InChIKey is AZOCIIGAUWXKRQ-LEVXYHRBSA-N. The full InChI is InChI=1S/C25H32ClN5O4.C18H27N5O4/c1-6-34-22(32)17-31(15-18-10-7-8-12-20(18)26)23(21(14-27)28-5)30-13-9-11-19(16-30)29-24(33)35-25(2,3)4;1-6-26-15(24)11-21-16(14(10-19)20-5)23-9-7-8-13(12-23)22-17(25)27-18(2,3)4/h7-8,10,12,19H,6,9,11,13,15-17H2,1-4H3,(H,29,33);13,21H,6-9,11-12H2,1-4H3,(H,22,25)/b23-21+;16-14-/t19-;13-/m11/s1.
What are the key properties of ethyl 2-[(2-chlorophenyl)methyl-[(E)-2-cyano-2-isocyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate;ethyl 2-[[(Z)-2-cyano-2-isocyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate?
ethyl 2-[(2-chlorophenyl)methyl-[(E)-2-cyano-2-isocyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate;ethyl 2-[[(Z)-2-cyano-2-isocyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate has a molecular weight of 879.46 g/mol, XLogP of 6.05, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chlorophenyl)methyl-[(E)-2-cyano-2-isocyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate;ethyl 2-[[(Z)-2-cyano-2-isocyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate is sourced from PubChem (CID 157280039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).