bis(1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide);2-[3-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;ethyl 2-oxopent-3-ynoate;2-(3-methoxycarbonyl-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl)-2-oxoacetic acid;(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carboxylic acid;methyl 1-(2-ethoxy-2-oxoacetyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate

C104H107F10N13O30 — CID 157107420

IUPACbis(1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide);2-[3-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;ethyl 2-oxopent-3-ynoate;2-(3-methoxycarbonyl-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl)-2-oxoacetic acid;(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carboxylic acid;methyl 1-(2-ethoxy-2-oxoacetyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate
SMILESCC#CC(=O)C(=O)OCC.CCOC(=O)C(=O)c1c(C)c(C(=O)OC)n2c1CCC2.CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(F)c3)n3c2CCC3)CC(F)(F)C1.CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(F)c3)n3c2CCC3)CC(F)(F)C1.COC(=O)C(=O)N1CCC[C@H]1C(=O)O.COC(=O)c1c(C)c(C(=O)C(=O)O)c2n1CCC2.Cc1c(C(=O)C(=O)O)c2n(c1C(=O)Nc1ccc(F)c(F)c1)CCC2
InChIInChI=1S/2C23H22F4N4O4.C17H14F2N2O4.C14H17NO5.C12H13NO5.C8H11NO5.C7H8O3/c2*1-11-16(18(32)20(34)30-22(21(35)28-2)9-23(26,27)10-22)15-4-3-7-31(15)17(11)19(33)29-12-5-6-13(24)14(25)8-12;1-8-13(15(22)17(24)25)12-3-2-6-21(12)14(8)16(23)20-9-4-5-10(18)11(19)7-9;1-4-20-14(18)12(16)10-8(2)11(13(17)19-3)15-7-5-6-9(10)15;1-6-8(10(14)11(15)16)7-4-3-5-13(7)9(6)12(17)18-2;1-14-8(13)6(10)9-4-2-3-5(9)7(11)12;1-3-5-6(8)7(9)10-4-2/h2*5-6,8H,3-4,7,9-10H2,1-2H3,(H,28,35)(H,29,33)(H,30,34);4-5,7H,2-3,6H2,1H3,(H,20,23)(H,24,25);4-7H2,1-3H3;3-5H2,1-2H3,(H,15,16);5H,2-4H2,1H3,(H,11,12);4H2,1-2H3/t;;;;;5-;/m.....0./s1
InChIKeyAGLNCKHOSXIANC-PONMMANPSA-N
MW2209.04 g/mol
LogP8.96
Rot. Bonds26

About bis(1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide);2-[3-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;ethyl 2-oxopent-3-ynoate;2-(3-methoxycarbonyl-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl)-2-oxoacetic acid;(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carboxylic acid;methyl 1-(2-ethoxy-2-oxoacetyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate

bis(1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide);2-[3-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;ethyl 2-oxopent-3-ynoate;2-(3-methoxycarbonyl-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl)-2-oxoacetic acid;(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carboxylic acid;methyl 1-(2-ethoxy-2-oxoacetyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate (PubChem CID 157107420) has the molecular formula C104H107F10N13O30 and a molecular weight of 2209.04 g/mol. Its IUPAC name is bis(1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide);2-[3-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;ethyl 2-oxopent-3-ynoate;2-(3-methoxycarbonyl-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl)-2-oxoacetic acid;(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carboxylic acid;methyl 1-(2-ethoxy-2-oxoacetyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate.

Molecular Properties

Compound Namebis(1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide);2-[3-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;ethyl 2-oxopent-3-ynoate;2-(3-methoxycarbonyl-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl)-2-oxoacetic acid;(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carboxylic acid;methyl 1-(2-ethoxy-2-oxoacetyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate
PubChem CID157107420
Molecular FormulaC104H107F10N13O30
Molecular Weight2209.04 g/mol
Exact Mass2207.71
IUPAC Namebis(1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide);2-[3-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;ethyl 2-oxopent-3-ynoate;2-(3-methoxycarbonyl-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl)-2-oxoacetic acid;(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carboxylic acid;methyl 1-(2-ethoxy-2-oxoacetyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate
SMILESCC#CC(=O)C(=O)OCC.CCOC(=O)C(=O)c1c(C)c(C(=O)OC)n2c1CCC2.CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(F)c3)n3c2CCC3)CC(F)(F)C1.CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(F)c3)n3c2CCC3)CC(F)(F)C1.COC(=O)C(=O)N1CCC[C@H]1C(=O)O.COC(=O)c1c(C)c(C(=O)C(=O)O)c2n1CCC2.Cc1c(C(=O)C(=O)O)c2n(c1C(=O)Nc1ccc(F)c(F)c1)CCC2
InChIInChI=1S/2C23H22F4N4O4.C17H14F2N2O4.C14H17NO5.C12H13NO5.C8H11NO5.C7H8O3/c2*1-11-16(18(32)20(34)30-22(21(35)28-2)9-23(26,27)10-22)15-4-3-7-31(15)17(11)19(33)29-12-5-6-13(24)14(25)8-12;1-8-13(15(22)17(24)25)12-3-2-6-21(12)14(8)16(23)20-9-4-5-10(18)11(19)7-9;1-4-20-14(18)12(16)10-8(2)11(13(17)19-3)15-7-5-6-9(10)15;1-6-8(10(14)11(15)16)7-4-3-5-13(7)9(6)12(17)18-2;1-14-8(13)6(10)9-4-2-3-5(9)7(11)12;1-3-5-6(8)7(9)10-4-2/h2*5-6,8H,3-4,7,9-10H2,1-2H3,(H,28,35)(H,29,33)(H,30,34);4-5,7H,2-3,6H2,1H3,(H,20,23)(H,24,25);4-7H2,1-3H3;3-5H2,1-2H3,(H,15,16);5H,2-4H2,1H3,(H,11,12);4H2,1-2H3/t;;;;;5-;/m.....0./s1
InChIKeyAGLNCKHOSXIANC-PONMMANPSA-N
XLogP8.96
TPSA594.48 Ų
H-Bond Donors10
H-Bond Acceptors32
Rotatable Bonds26
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002209.04
LogP ≤ 58.96
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze bis(1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide);2-[3-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;ethyl 2-oxopent-3-ynoate;2-(3-methoxycarbonyl-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl)-2-oxoacetic acid;(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carboxylic acid;methyl 1-(2-ethoxy-2-oxoacetyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide);2-[3-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;ethyl 2-oxopent-3-ynoate;2-(3-methoxycarbonyl-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl)-2-oxoacetic acid;(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carboxylic acid;methyl 1-(2-ethoxy-2-oxoacetyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate?
The IUPAC name of bis(1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide);2-[3-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;ethyl 2-oxopent-3-ynoate;2-(3-methoxycarbonyl-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl)-2-oxoacetic acid;(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carboxylic acid;methyl 1-(2-ethoxy-2-oxoacetyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate (CID 157107420) is bis(1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide);2-[3-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;ethyl 2-oxopent-3-ynoate;2-(3-methoxycarbonyl-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl)-2-oxoacetic acid;(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carboxylic acid;methyl 1-(2-ethoxy-2-oxoacetyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate.
What is the SMILES notation for bis(1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide);2-[3-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;ethyl 2-oxopent-3-ynoate;2-(3-methoxycarbonyl-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl)-2-oxoacetic acid;(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carboxylic acid;methyl 1-(2-ethoxy-2-oxoacetyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate?
The canonical SMILES for bis(1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide);2-[3-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;ethyl 2-oxopent-3-ynoate;2-(3-methoxycarbonyl-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl)-2-oxoacetic acid;(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carboxylic acid;methyl 1-(2-ethoxy-2-oxoacetyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate is CC#CC(=O)C(=O)OCC.CCOC(=O)C(=O)c1c(C)c(C(=O)OC)n2c1CCC2.CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(F)c3)n3c2CCC3)CC(F)(F)C1.CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(F)c3)n3c2CCC3)CC(F)(F)C1.COC(=O)C(=O)N1CCC[C@H]1C(=O)O.COC(=O)c1c(C)c(C(=O)C(=O)O)c2n1CCC2.Cc1c(C(=O)C(=O)O)c2n(c1C(=O)Nc1ccc(F)c(F)c1)CCC2.
What is the InChIKey of bis(1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide);2-[3-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;ethyl 2-oxopent-3-ynoate;2-(3-methoxycarbonyl-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl)-2-oxoacetic acid;(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carboxylic acid;methyl 1-(2-ethoxy-2-oxoacetyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate?
The InChIKey is AGLNCKHOSXIANC-PONMMANPSA-N. The full InChI is InChI=1S/2C23H22F4N4O4.C17H14F2N2O4.C14H17NO5.C12H13NO5.C8H11NO5.C7H8O3/c2*1-11-16(18(32)20(34)30-22(21(35)28-2)9-23(26,27)10-22)15-4-3-7-31(15)17(11)19(33)29-12-5-6-13(24)14(25)8-12;1-8-13(15(22)17(24)25)12-3-2-6-21(12)14(8)16(23)20-9-4-5-10(18)11(19)7-9;1-4-20-14(18)12(16)10-8(2)11(13(17)19-3)15-7-5-6-9(10)15;1-6-8(10(14)11(15)16)7-4-3-5-13(7)9(6)12(17)18-2;1-14-8(13)6(10)9-4-2-3-5(9)7(11)12;1-3-5-6(8)7(9)10-4-2/h2*5-6,8H,3-4,7,9-10H2,1-2H3,(H,28,35)(H,29,33)(H,30,34);4-5,7H,2-3,6H2,1H3,(H,20,23)(H,24,25);4-7H2,1-3H3;3-5H2,1-2H3,(H,15,16);5H,2-4H2,1H3,(H,11,12);4H2,1-2H3/t;;;;;5-;/m.....0./s1.
What are the key properties of bis(1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide);2-[3-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;ethyl 2-oxopent-3-ynoate;2-(3-methoxycarbonyl-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl)-2-oxoacetic acid;(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carboxylic acid;methyl 1-(2-ethoxy-2-oxoacetyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate?
bis(1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide);2-[3-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;ethyl 2-oxopent-3-ynoate;2-(3-methoxycarbonyl-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl)-2-oxoacetic acid;(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carboxylic acid;methyl 1-(2-ethoxy-2-oxoacetyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate has a molecular weight of 2209.04 g/mol, XLogP of 8.96, 26 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide);2-[3-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;ethyl 2-oxopent-3-ynoate;2-(3-methoxycarbonyl-2-methyl-6,7-dihydro-5H-pyrrolizin-1-yl)-2-oxoacetic acid;(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carboxylic acid;methyl 1-(2-ethoxy-2-oxoacetyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate is sourced from PubChem (CID 157107420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).