2-(cyanomethyl)-N-[5-(cyclopenten-1-ylmethyl)-1-(4-methoxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-5-morpholin-4-yl-4-oxopentanamide;N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-5-(oxetan-3-yl)-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-1-(4-ethyl-3-hydroxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-1-(6-methoxy-3-pyridinyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-6-(2-methyloxiran-2-yl)-1-(1-methyl-2-oxo-4-pyridinyl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide

C162H222N14O36 — CID 157168833

IUPAC2-(cyanomethyl)-N-[5-(cyclopenten-1-ylmethyl)-1-(4-methoxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-5-morpholin-4-yl-4-oxopentanamide;N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-5-(oxetan-3-yl)-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-1-(4-ethyl-3-hydroxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-1-(6-methoxy-3-pyridinyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-6-(2-methyloxiran-2-yl)-1-(1-methyl-2-oxo-4-pyridinyl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide
SMILESCC(CC(=O)CN1CCOCC1)C(=O)NC(Cc1ccn(C)c(=O)c1)C(=O)CC(CC1=CCCC1)C(=O)C1(C)CO1.CCc1ccc(CC(NC(=O)C(C)CC(=O)CN2CCOCC2)C(=O)CC(CC2=CCCC2)C(=O)C2(C)CO2)cc1O.COc1ccc(CC(CC(=O)C(NC(=O)CN2CCOCC2)C2COC2)C(=O)NC(CC2=CCCCC2)C(=O)C2(C)CO2)cc1.COc1ccc(CC(NC(=O)C(C)CC(=O)CN2CCOCC2)C(=O)CC(CC2=CCCC2)C(=O)C2(C)CO2)cn1.COc1ccc(CC(NC(=O)C(CC#N)CC(=O)CN2CCOCC2)C(=O)CC(CC2=CCCC2)C(=O)C2(C)CO2)cc1
InChIInChI=1S/C34H47N3O8.C33H43N3O7.C33H46N2O7.2C31H43N3O7/c1-34(22-45-34)32(40)28(17-23-6-4-3-5-7-23)35-33(41)25(16-24-8-10-27(42-2)11-9-24)18-29(38)31(26-20-44-21-26)36-30(39)19-37-12-14-43-15-13-37;1-33(22-43-33)31(39)26(17-23-5-3-4-6-23)20-30(38)29(18-24-7-9-28(41-2)10-8-24)35-32(40)25(11-12-34)19-27(37)21-36-13-15-42-16-14-36;1-4-25-10-9-24(18-29(25)37)17-28(34-32(40)22(2)15-27(36)20-35-11-13-41-14-12-35)30(38)19-26(16-23-7-5-6-8-23)31(39)33(3)21-42-33;1-21(14-25(35)19-34-10-12-40-13-11-34)30(38)33-26(16-23-8-9-28(39-3)32-18-23)27(36)17-24(15-22-6-4-5-7-22)29(37)31(2)20-41-31;1-21(14-25(35)19-34-10-12-40-13-11-34)30(39)32-26(16-23-8-9-33(3)28(37)17-23)27(36)18-24(15-22-6-4-5-7-22)29(38)31(2)20-41-31/h6,8-11,25-26,28,31H,3-5,7,12-22H2,1-2H3,(H,35,41)(H,36,39);5,7-10,25-26,29H,3-4,6,11,13-22H2,1-2H3,(H,35,40);7,9-10,18,22,26,28,37H,4-6,8,11-17,19-21H2,1-3H3,(H,34,40);6,8-9,18,21,24,26H,4-5,7,10-17,19-20H2,1-3H3,(H,33,38);6,8-9,17,21,24,26H,4-5,7,10-16,18-20H2,1-3H3,(H,32,39)
InChIKeyANFLDJIZMRPJRN-UHFFFAOYSA-N
MW2941.62 g/mol
LogP12.58
Rot. Bonds80

About 2-(cyanomethyl)-N-[5-(cyclopenten-1-ylmethyl)-1-(4-methoxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-5-morpholin-4-yl-4-oxopentanamide;N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-5-(oxetan-3-yl)-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-1-(4-ethyl-3-hydroxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-1-(6-methoxy-3-pyridinyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-6-(2-methyloxiran-2-yl)-1-(1-methyl-2-oxo-4-pyridinyl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide

2-(cyanomethyl)-N-[5-(cyclopenten-1-ylmethyl)-1-(4-methoxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-5-morpholin-4-yl-4-oxopentanamide;N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-5-(oxetan-3-yl)-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-1-(4-ethyl-3-hydroxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-1-(6-methoxy-3-pyridinyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-6-(2-methyloxiran-2-yl)-1-(1-methyl-2-oxo-4-pyridinyl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide (PubChem CID 157168833) has the molecular formula C162H222N14O36 and a molecular weight of 2941.62 g/mol. Its IUPAC name is 2-(cyanomethyl)-N-[5-(cyclopenten-1-ylmethyl)-1-(4-methoxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-5-morpholin-4-yl-4-oxopentanamide;N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-5-(oxetan-3-yl)-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-1-(4-ethyl-3-hydroxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-1-(6-methoxy-3-pyridinyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-6-(2-methyloxiran-2-yl)-1-(1-methyl-2-oxo-4-pyridinyl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide.

Molecular Properties

Compound Name2-(cyanomethyl)-N-[5-(cyclopenten-1-ylmethyl)-1-(4-methoxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-5-morpholin-4-yl-4-oxopentanamide;N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-5-(oxetan-3-yl)-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-1-(4-ethyl-3-hydroxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-1-(6-methoxy-3-pyridinyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-6-(2-methyloxiran-2-yl)-1-(1-methyl-2-oxo-4-pyridinyl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide
PubChem CID157168833
Molecular FormulaC162H222N14O36
Molecular Weight2941.62 g/mol
Exact Mass2939.60
IUPAC Name2-(cyanomethyl)-N-[5-(cyclopenten-1-ylmethyl)-1-(4-methoxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-5-morpholin-4-yl-4-oxopentanamide;N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-5-(oxetan-3-yl)-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-1-(4-ethyl-3-hydroxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-1-(6-methoxy-3-pyridinyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-6-(2-methyloxiran-2-yl)-1-(1-methyl-2-oxo-4-pyridinyl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide
SMILESCC(CC(=O)CN1CCOCC1)C(=O)NC(Cc1ccn(C)c(=O)c1)C(=O)CC(CC1=CCCC1)C(=O)C1(C)CO1.CCc1ccc(CC(NC(=O)C(C)CC(=O)CN2CCOCC2)C(=O)CC(CC2=CCCC2)C(=O)C2(C)CO2)cc1O.COc1ccc(CC(CC(=O)C(NC(=O)CN2CCOCC2)C2COC2)C(=O)NC(CC2=CCCCC2)C(=O)C2(C)CO2)cc1.COc1ccc(CC(NC(=O)C(C)CC(=O)CN2CCOCC2)C(=O)CC(CC2=CCCC2)C(=O)C2(C)CO2)cn1.COc1ccc(CC(NC(=O)C(CC#N)CC(=O)CN2CCOCC2)C(=O)CC(CC2=CCCC2)C(=O)C2(C)CO2)cc1
InChIInChI=1S/C34H47N3O8.C33H43N3O7.C33H46N2O7.2C31H43N3O7/c1-34(22-45-34)32(40)28(17-23-6-4-3-5-7-23)35-33(41)25(16-24-8-10-27(42-2)11-9-24)18-29(38)31(26-20-44-21-26)36-30(39)19-37-12-14-43-15-13-37;1-33(22-43-33)31(39)26(17-23-5-3-4-6-23)20-30(38)29(18-24-7-9-28(41-2)10-8-24)35-32(40)25(11-12-34)19-27(37)21-36-13-15-42-16-14-36;1-4-25-10-9-24(18-29(25)37)17-28(34-32(40)22(2)15-27(36)20-35-11-13-41-14-12-35)30(38)19-26(16-23-7-5-6-8-23)31(39)33(3)21-42-33;1-21(14-25(35)19-34-10-12-40-13-11-34)30(38)33-26(16-23-8-9-28(39-3)32-18-23)27(36)17-24(15-22-6-4-5-7-22)29(37)31(2)20-41-31;1-21(14-25(35)19-34-10-12-40-13-11-34)30(39)32-26(16-23-8-9-33(3)28(37)17-23)27(36)18-24(15-22-6-4-5-7-22)29(38)31(2)20-41-31/h6,8-11,25-26,28,31H,3-5,7,12-22H2,1-2H3,(H,35,41)(H,36,39);5,7-10,25-26,29H,3-4,6,11,13-22H2,1-2H3,(H,35,40);7,9-10,18,22,26,28,37H,4-6,8,11-17,19-21H2,1-3H3,(H,34,40);6,8-9,18,21,24,26H,4-5,7,10-17,19-20H2,1-3H3,(H,33,38);6,8-9,17,21,24,26H,4-5,7,10-16,18-20H2,1-3H3,(H,32,39)
InChIKeyANFLDJIZMRPJRN-UHFFFAOYSA-N
XLogP12.58
TPSA654.41 Ų
H-Bond Donors7
H-Bond Acceptors44
Rotatable Bonds80
Heavy Atoms212
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002941.62
LogP ≤ 512.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-(cyanomethyl)-N-[5-(cyclopenten-1-ylmethyl)-1-(4-methoxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-5-morpholin-4-yl-4-oxopentanamide;N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-5-(oxetan-3-yl)-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-1-(4-ethyl-3-hydroxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-1-(6-methoxy-3-pyridinyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-6-(2-methyloxiran-2-yl)-1-(1-methyl-2-oxo-4-pyridinyl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)-N-[5-(cyclopenten-1-ylmethyl)-1-(4-methoxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-5-morpholin-4-yl-4-oxopentanamide;N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-5-(oxetan-3-yl)-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-1-(4-ethyl-3-hydroxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-1-(6-methoxy-3-pyridinyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-6-(2-methyloxiran-2-yl)-1-(1-methyl-2-oxo-4-pyridinyl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide?
The IUPAC name of 2-(cyanomethyl)-N-[5-(cyclopenten-1-ylmethyl)-1-(4-methoxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-5-morpholin-4-yl-4-oxopentanamide;N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-5-(oxetan-3-yl)-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-1-(4-ethyl-3-hydroxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-1-(6-methoxy-3-pyridinyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-6-(2-methyloxiran-2-yl)-1-(1-methyl-2-oxo-4-pyridinyl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide (CID 157168833) is 2-(cyanomethyl)-N-[5-(cyclopenten-1-ylmethyl)-1-(4-methoxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-5-morpholin-4-yl-4-oxopentanamide;N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-5-(oxetan-3-yl)-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-1-(4-ethyl-3-hydroxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-1-(6-methoxy-3-pyridinyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-6-(2-methyloxiran-2-yl)-1-(1-methyl-2-oxo-4-pyridinyl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide.
What is the SMILES notation for 2-(cyanomethyl)-N-[5-(cyclopenten-1-ylmethyl)-1-(4-methoxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-5-morpholin-4-yl-4-oxopentanamide;N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-5-(oxetan-3-yl)-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-1-(4-ethyl-3-hydroxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-1-(6-methoxy-3-pyridinyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-6-(2-methyloxiran-2-yl)-1-(1-methyl-2-oxo-4-pyridinyl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide?
The canonical SMILES for 2-(cyanomethyl)-N-[5-(cyclopenten-1-ylmethyl)-1-(4-methoxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-5-morpholin-4-yl-4-oxopentanamide;N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-5-(oxetan-3-yl)-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-1-(4-ethyl-3-hydroxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-1-(6-methoxy-3-pyridinyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-6-(2-methyloxiran-2-yl)-1-(1-methyl-2-oxo-4-pyridinyl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide is CC(CC(=O)CN1CCOCC1)C(=O)NC(Cc1ccn(C)c(=O)c1)C(=O)CC(CC1=CCCC1)C(=O)C1(C)CO1.CCc1ccc(CC(NC(=O)C(C)CC(=O)CN2CCOCC2)C(=O)CC(CC2=CCCC2)C(=O)C2(C)CO2)cc1O.COc1ccc(CC(CC(=O)C(NC(=O)CN2CCOCC2)C2COC2)C(=O)NC(CC2=CCCCC2)C(=O)C2(C)CO2)cc1.COc1ccc(CC(NC(=O)C(C)CC(=O)CN2CCOCC2)C(=O)CC(CC2=CCCC2)C(=O)C2(C)CO2)cn1.COc1ccc(CC(NC(=O)C(CC#N)CC(=O)CN2CCOCC2)C(=O)CC(CC2=CCCC2)C(=O)C2(C)CO2)cc1.
What is the InChIKey of 2-(cyanomethyl)-N-[5-(cyclopenten-1-ylmethyl)-1-(4-methoxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-5-morpholin-4-yl-4-oxopentanamide;N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-5-(oxetan-3-yl)-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-1-(4-ethyl-3-hydroxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-1-(6-methoxy-3-pyridinyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-6-(2-methyloxiran-2-yl)-1-(1-methyl-2-oxo-4-pyridinyl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide?
The InChIKey is ANFLDJIZMRPJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N3O8.C33H43N3O7.C33H46N2O7.2C31H43N3O7/c1-34(22-45-34)32(40)28(17-23-6-4-3-5-7-23)35-33(41)25(16-24-8-10-27(42-2)11-9-24)18-29(38)31(26-20-44-21-26)36-30(39)19-37-12-14-43-15-13-37;1-33(22-43-33)31(39)26(17-23-5-3-4-6-23)20-30(38)29(18-24-7-9-28(41-2)10-8-24)35-32(40)25(11-12-34)19-27(37)21-36-13-15-42-16-14-36;1-4-25-10-9-24(18-29(25)37)17-28(34-32(40)22(2)15-27(36)20-35-11-13-41-14-12-35)30(38)19-26(16-23-7-5-6-8-23)31(39)33(3)21-42-33;1-21(14-25(35)19-34-10-12-40-13-11-34)30(38)33-26(16-23-8-9-28(39-3)32-18-23)27(36)17-24(15-22-6-4-5-7-22)29(37)31(2)20-41-31;1-21(14-25(35)19-34-10-12-40-13-11-34)30(39)32-26(16-23-8-9-33(3)28(37)17-23)27(36)18-24(15-22-6-4-5-7-22)29(38)31(2)20-41-31/h6,8-11,25-26,28,31H,3-5,7,12-22H2,1-2H3,(H,35,41)(H,36,39);5,7-10,25-26,29H,3-4,6,11,13-22H2,1-2H3,(H,35,40);7,9-10,18,22,26,28,37H,4-6,8,11-17,19-21H2,1-3H3,(H,34,40);6,8-9,18,21,24,26H,4-5,7,10-17,19-20H2,1-3H3,(H,33,38);6,8-9,17,21,24,26H,4-5,7,10-16,18-20H2,1-3H3,(H,32,39).
What are the key properties of 2-(cyanomethyl)-N-[5-(cyclopenten-1-ylmethyl)-1-(4-methoxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-5-morpholin-4-yl-4-oxopentanamide;N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-5-(oxetan-3-yl)-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-1-(4-ethyl-3-hydroxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-1-(6-methoxy-3-pyridinyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-6-(2-methyloxiran-2-yl)-1-(1-methyl-2-oxo-4-pyridinyl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide?
2-(cyanomethyl)-N-[5-(cyclopenten-1-ylmethyl)-1-(4-methoxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-5-morpholin-4-yl-4-oxopentanamide;N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-5-(oxetan-3-yl)-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-1-(4-ethyl-3-hydroxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-1-(6-methoxy-3-pyridinyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-6-(2-methyloxiran-2-yl)-1-(1-methyl-2-oxo-4-pyridinyl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide has a molecular weight of 2941.62 g/mol, XLogP of 12.58, 80 rotatable bonds, 7 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethyl)-N-[5-(cyclopenten-1-ylmethyl)-1-(4-methoxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-5-morpholin-4-yl-4-oxopentanamide;N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[(4-methoxyphenyl)methyl]-5-[(2-morpholin-4-ylacetyl)amino]-5-(oxetan-3-yl)-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-1-(4-ethyl-3-hydroxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-1-(6-methoxy-3-pyridinyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[5-(cyclopenten-1-ylmethyl)-6-(2-methyloxiran-2-yl)-1-(1-methyl-2-oxo-4-pyridinyl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide is sourced from PubChem (CID 157168833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).