tert-butyl 2-[4-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetate;bis(2-[4-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetic acid);6-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-6-methylheptanoic acid;4-[[2-[2-chloro-1-[(3-fluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;5-[[2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-5-methylhexanoic acid;4-[[2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylpentanoic acid;methyl 2-[4-[[2-[2-chloro-1-[(3,4-difluoro-5-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetate

C207H229Cl8F13N24O40 — CID 164991998

IUPACtert-butyl 2-[4-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetate;bis(2-[4-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetic acid);6-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-6-methylheptanoic acid;4-[[2-[2-chloro-1-[(3-fluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;5-[[2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-5-methylhexanoic acid;4-[[2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylpentanoic acid;methyl 2-[4-[[2-[2-chloro-1-[(3,4-difluoro-5-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetate
SMILESCOC(=O)CC1CCC(C)(NC(=O)C(=O)c2c(Cl)c(C(=O)Nc3cc(C)c(F)c(F)c3)c3n2CCC3)CC1.Cc1c(F)cc(NC(=O)c2c(Cl)c(C(=O)C(=O)NC(C)(C)CCCCC(=O)O)n3c2CCC3)cc1F.Cc1c(F)cc(NC(=O)c2c(Cl)c(C(=O)C(=O)NC3(C)CCC(CC(=O)O)CC3)n3c2CCC3)cc1F.Cc1c(F)cc(NC(=O)c2c(Cl)c(C(=O)C(=O)NC3(C)CCC(CC(=O)O)CC3)n3c2CCC3)cc1F.Cc1c(F)cc(NC(=O)c2c(Cl)c(C(=O)C(=O)NC3(C)CCC(CC(=O)OC(C)(C)C)CC3)n3c2CCC3)cc1F.Cc1cc(NC(=O)c2c(Cl)c(C(=O)C(=O)NC(C)(C)CCC(=O)O)n3c2CCC3)ccc1F.Cc1cc(NC(=O)c2c(Cl)c(C(=O)C(=O)NC(C)(C)CCCC(=O)O)n3c2CCC3)ccc1F.Cc1ccc(NC(=O)c2c(Cl)c(C(=O)C(=O)NC34CCC(C(=O)O)(CC3)CC4)n3c2CCC3)cc1F
InChIInChI=1S/C30H36ClF2N3O5.C27H30ClF2N3O5.2C26H28ClF2N3O5.C26H27ClFN3O5.C25H28ClF2N3O5.C24H27ClFN3O5.C23H25ClFN3O5/c1-16-19(32)14-18(15-20(16)33)34-27(39)23-21-7-6-12-36(21)25(24(23)31)26(38)28(40)35-30(5)10-8-17(9-11-30)13-22(37)41-29(2,3)4;1-14-11-16(13-17(29)22(14)30)31-25(36)20-18-5-4-10-33(18)23(21(20)28)24(35)26(37)32-27(2)8-6-15(7-9-27)12-19(34)38-3;2*1-13-16(28)11-15(12-17(13)29)30-24(36)20-18-4-3-9-32(18)22(21(20)27)23(35)25(37)31-26(2)7-5-14(6-8-26)10-19(33)34;1-14-4-5-15(13-16(14)28)29-22(33)18-17-3-2-12-31(17)20(19(18)27)21(32)23(34)30-26-9-6-25(7-10-26,8-11-26)24(35)36;1-13-15(27)11-14(12-16(13)28)29-23(35)19-17-7-6-10-31(17)21(20(19)26)22(34)24(36)30-25(2,3)9-5-4-8-18(32)33;1-13-12-14(8-9-15(13)26)27-22(33)18-16-6-5-11-29(16)20(19(18)25)21(32)23(34)28-24(2,3)10-4-7-17(30)31;1-12-11-13(6-7-14(12)25)26-21(32)17-15-5-4-10-28(15)19(18(17)24)20(31)22(33)27-23(2,3)9-8-16(29)30/h14-15,17H,6-13H2,1-5H3,(H,34,39)(H,35,40);11,13,15H,4-10,12H2,1-3H3,(H,31,36)(H,32,37);2*11-12,14H,3-10H2,1-2H3,(H,30,36)(H,31,37)(H,33,34);4-5,13H,2-3,6-12H2,1H3,(H,29,33)(H,30,34)(H,35,36);11-12H,4-10H2,1-3H3,(H,29,35)(H,30,36)(H,32,33);8-9,12H,4-7,10-11H2,1-3H3,(H,27,33)(H,28,34)(H,30,31);6-7,11H,4-5,8-10H2,1-3H3,(H,26,32)(H,27,33)(H,29,30)
InChIKeyGZKFVCADYGXDEE-UHFFFAOYSA-N
MW4223.84 g/mol
LogP36.70
Rot. Bonds61

About tert-butyl 2-[4-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetate;bis(2-[4-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetic acid);6-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-6-methylheptanoic acid;4-[[2-[2-chloro-1-[(3-fluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;5-[[2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-5-methylhexanoic acid;4-[[2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylpentanoic acid;methyl 2-[4-[[2-[2-chloro-1-[(3,4-difluoro-5-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetate

tert-butyl 2-[4-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetate;bis(2-[4-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetic acid);6-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-6-methylheptanoic acid;4-[[2-[2-chloro-1-[(3-fluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;5-[[2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-5-methylhexanoic acid;4-[[2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylpentanoic acid;methyl 2-[4-[[2-[2-chloro-1-[(3,4-difluoro-5-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetate (PubChem CID 164991998) has the molecular formula C207H229Cl8F13N24O40 and a molecular weight of 4223.84 g/mol. Its IUPAC name is tert-butyl 2-[4-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetate;bis(2-[4-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetic acid);6-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-6-methylheptanoic acid;4-[[2-[2-chloro-1-[(3-fluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;5-[[2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-5-methylhexanoic acid;4-[[2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylpentanoic acid;methyl 2-[4-[[2-[2-chloro-1-[(3,4-difluoro-5-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetate;bis(2-[4-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetic acid);6-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-6-methylheptanoic acid;4-[[2-[2-chloro-1-[(3-fluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;5-[[2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-5-methylhexanoic acid;4-[[2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylpentanoic acid;methyl 2-[4-[[2-[2-chloro-1-[(3,4-difluoro-5-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetate
PubChem CID164991998
Molecular FormulaC207H229Cl8F13N24O40
Molecular Weight4223.84 g/mol
Exact Mass4217.39
IUPAC Nametert-butyl 2-[4-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetate;bis(2-[4-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetic acid);6-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-6-methylheptanoic acid;4-[[2-[2-chloro-1-[(3-fluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;5-[[2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-5-methylhexanoic acid;4-[[2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylpentanoic acid;methyl 2-[4-[[2-[2-chloro-1-[(3,4-difluoro-5-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetate
SMILESCOC(=O)CC1CCC(C)(NC(=O)C(=O)c2c(Cl)c(C(=O)Nc3cc(C)c(F)c(F)c3)c3n2CCC3)CC1.Cc1c(F)cc(NC(=O)c2c(Cl)c(C(=O)C(=O)NC(C)(C)CCCCC(=O)O)n3c2CCC3)cc1F.Cc1c(F)cc(NC(=O)c2c(Cl)c(C(=O)C(=O)NC3(C)CCC(CC(=O)O)CC3)n3c2CCC3)cc1F.Cc1c(F)cc(NC(=O)c2c(Cl)c(C(=O)C(=O)NC3(C)CCC(CC(=O)O)CC3)n3c2CCC3)cc1F.Cc1c(F)cc(NC(=O)c2c(Cl)c(C(=O)C(=O)NC3(C)CCC(CC(=O)OC(C)(C)C)CC3)n3c2CCC3)cc1F.Cc1cc(NC(=O)c2c(Cl)c(C(=O)C(=O)NC(C)(C)CCC(=O)O)n3c2CCC3)ccc1F.Cc1cc(NC(=O)c2c(Cl)c(C(=O)C(=O)NC(C)(C)CCCC(=O)O)n3c2CCC3)ccc1F.Cc1ccc(NC(=O)c2c(Cl)c(C(=O)C(=O)NC34CCC(C(=O)O)(CC3)CC4)n3c2CCC3)cc1F
InChIInChI=1S/C30H36ClF2N3O5.C27H30ClF2N3O5.2C26H28ClF2N3O5.C26H27ClFN3O5.C25H28ClF2N3O5.C24H27ClFN3O5.C23H25ClFN3O5/c1-16-19(32)14-18(15-20(16)33)34-27(39)23-21-7-6-12-36(21)25(24(23)31)26(38)28(40)35-30(5)10-8-17(9-11-30)13-22(37)41-29(2,3)4;1-14-11-16(13-17(29)22(14)30)31-25(36)20-18-5-4-10-33(18)23(21(20)28)24(35)26(37)32-27(2)8-6-15(7-9-27)12-19(34)38-3;2*1-13-16(28)11-15(12-17(13)29)30-24(36)20-18-4-3-9-32(18)22(21(20)27)23(35)25(37)31-26(2)7-5-14(6-8-26)10-19(33)34;1-14-4-5-15(13-16(14)28)29-22(33)18-17-3-2-12-31(17)20(19(18)27)21(32)23(34)30-26-9-6-25(7-10-26,8-11-26)24(35)36;1-13-15(27)11-14(12-16(13)28)29-23(35)19-17-7-6-10-31(17)21(20(19)26)22(34)24(36)30-25(2,3)9-5-4-8-18(32)33;1-13-12-14(8-9-15(13)26)27-22(33)18-16-6-5-11-29(16)20(19(18)25)21(32)23(34)28-24(2,3)10-4-7-17(30)31;1-12-11-13(6-7-14(12)25)26-21(32)17-15-5-4-10-28(15)19(18(17)24)20(31)22(33)27-23(2,3)9-8-16(29)30/h14-15,17H,6-13H2,1-5H3,(H,34,39)(H,35,40);11,13,15H,4-10,12H2,1-3H3,(H,31,36)(H,32,37);2*11-12,14H,3-10H2,1-2H3,(H,30,36)(H,31,37)(H,33,34);4-5,13H,2-3,6-12H2,1H3,(H,29,33)(H,30,34)(H,35,36);11-12H,4-10H2,1-3H3,(H,29,35)(H,30,36)(H,32,33);8-9,12H,4-7,10-11H2,1-3H3,(H,27,33)(H,28,34)(H,30,31);6-7,11H,4-5,8-10H2,1-3H3,(H,26,32)(H,27,33)(H,29,30)
InChIKeyGZKFVCADYGXDEE-UHFFFAOYSA-N
XLogP36.70
TPSA918.00 Ų
H-Bond Donors22
H-Bond Acceptors42
Rotatable Bonds61
Heavy Atoms292
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004223.84
LogP ≤ 536.70
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1042

Analyze tert-butyl 2-[4-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetate;bis(2-[4-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetic acid);6-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-6-methylheptanoic acid;4-[[2-[2-chloro-1-[(3-fluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;5-[[2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-5-methylhexanoic acid;4-[[2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylpentanoic acid;methyl 2-[4-[[2-[2-chloro-1-[(3,4-difluoro-5-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetate;bis(2-[4-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetic acid);6-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-6-methylheptanoic acid;4-[[2-[2-chloro-1-[(3-fluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;5-[[2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-5-methylhexanoic acid;4-[[2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylpentanoic acid;methyl 2-[4-[[2-[2-chloro-1-[(3,4-difluoro-5-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetate?
The IUPAC name of tert-butyl 2-[4-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetate;bis(2-[4-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetic acid);6-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-6-methylheptanoic acid;4-[[2-[2-chloro-1-[(3-fluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;5-[[2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-5-methylhexanoic acid;4-[[2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylpentanoic acid;methyl 2-[4-[[2-[2-chloro-1-[(3,4-difluoro-5-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetate (CID 164991998) is tert-butyl 2-[4-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetate;bis(2-[4-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetic acid);6-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-6-methylheptanoic acid;4-[[2-[2-chloro-1-[(3-fluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;5-[[2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-5-methylhexanoic acid;4-[[2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylpentanoic acid;methyl 2-[4-[[2-[2-chloro-1-[(3,4-difluoro-5-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetate;bis(2-[4-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetic acid);6-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-6-methylheptanoic acid;4-[[2-[2-chloro-1-[(3-fluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;5-[[2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-5-methylhexanoic acid;4-[[2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylpentanoic acid;methyl 2-[4-[[2-[2-chloro-1-[(3,4-difluoro-5-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetate?
The canonical SMILES for tert-butyl 2-[4-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetate;bis(2-[4-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetic acid);6-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-6-methylheptanoic acid;4-[[2-[2-chloro-1-[(3-fluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;5-[[2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-5-methylhexanoic acid;4-[[2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylpentanoic acid;methyl 2-[4-[[2-[2-chloro-1-[(3,4-difluoro-5-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetate is COC(=O)CC1CCC(C)(NC(=O)C(=O)c2c(Cl)c(C(=O)Nc3cc(C)c(F)c(F)c3)c3n2CCC3)CC1.Cc1c(F)cc(NC(=O)c2c(Cl)c(C(=O)C(=O)NC(C)(C)CCCCC(=O)O)n3c2CCC3)cc1F.Cc1c(F)cc(NC(=O)c2c(Cl)c(C(=O)C(=O)NC3(C)CCC(CC(=O)O)CC3)n3c2CCC3)cc1F.Cc1c(F)cc(NC(=O)c2c(Cl)c(C(=O)C(=O)NC3(C)CCC(CC(=O)O)CC3)n3c2CCC3)cc1F.Cc1c(F)cc(NC(=O)c2c(Cl)c(C(=O)C(=O)NC3(C)CCC(CC(=O)OC(C)(C)C)CC3)n3c2CCC3)cc1F.Cc1cc(NC(=O)c2c(Cl)c(C(=O)C(=O)NC(C)(C)CCC(=O)O)n3c2CCC3)ccc1F.Cc1cc(NC(=O)c2c(Cl)c(C(=O)C(=O)NC(C)(C)CCCC(=O)O)n3c2CCC3)ccc1F.Cc1ccc(NC(=O)c2c(Cl)c(C(=O)C(=O)NC34CCC(C(=O)O)(CC3)CC4)n3c2CCC3)cc1F.
What is the InChIKey of tert-butyl 2-[4-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetate;bis(2-[4-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetic acid);6-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-6-methylheptanoic acid;4-[[2-[2-chloro-1-[(3-fluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;5-[[2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-5-methylhexanoic acid;4-[[2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylpentanoic acid;methyl 2-[4-[[2-[2-chloro-1-[(3,4-difluoro-5-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetate?
The InChIKey is GZKFVCADYGXDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClF2N3O5.C27H30ClF2N3O5.2C26H28ClF2N3O5.C26H27ClFN3O5.C25H28ClF2N3O5.C24H27ClFN3O5.C23H25ClFN3O5/c1-16-19(32)14-18(15-20(16)33)34-27(39)23-21-7-6-12-36(21)25(24(23)31)26(38)28(40)35-30(5)10-8-17(9-11-30)13-22(37)41-29(2,3)4;1-14-11-16(13-17(29)22(14)30)31-25(36)20-18-5-4-10-33(18)23(21(20)28)24(35)26(37)32-27(2)8-6-15(7-9-27)12-19(34)38-3;2*1-13-16(28)11-15(12-17(13)29)30-24(36)20-18-4-3-9-32(18)22(21(20)27)23(35)25(37)31-26(2)7-5-14(6-8-26)10-19(33)34;1-14-4-5-15(13-16(14)28)29-22(33)18-17-3-2-12-31(17)20(19(18)27)21(32)23(34)30-26-9-6-25(7-10-26,8-11-26)24(35)36;1-13-15(27)11-14(12-16(13)28)29-23(35)19-17-7-6-10-31(17)21(20(19)26)22(34)24(36)30-25(2,3)9-5-4-8-18(32)33;1-13-12-14(8-9-15(13)26)27-22(33)18-16-6-5-11-29(16)20(19(18)25)21(32)23(34)28-24(2,3)10-4-7-17(30)31;1-12-11-13(6-7-14(12)25)26-21(32)17-15-5-4-10-28(15)19(18(17)24)20(31)22(33)27-23(2,3)9-8-16(29)30/h14-15,17H,6-13H2,1-5H3,(H,34,39)(H,35,40);11,13,15H,4-10,12H2,1-3H3,(H,31,36)(H,32,37);2*11-12,14H,3-10H2,1-2H3,(H,30,36)(H,31,37)(H,33,34);4-5,13H,2-3,6-12H2,1H3,(H,29,33)(H,30,34)(H,35,36);11-12H,4-10H2,1-3H3,(H,29,35)(H,30,36)(H,32,33);8-9,12H,4-7,10-11H2,1-3H3,(H,27,33)(H,28,34)(H,30,31);6-7,11H,4-5,8-10H2,1-3H3,(H,26,32)(H,27,33)(H,29,30).
What are the key properties of tert-butyl 2-[4-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetate;bis(2-[4-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetic acid);6-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-6-methylheptanoic acid;4-[[2-[2-chloro-1-[(3-fluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;5-[[2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-5-methylhexanoic acid;4-[[2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylpentanoic acid;methyl 2-[4-[[2-[2-chloro-1-[(3,4-difluoro-5-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetate?
tert-butyl 2-[4-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetate;bis(2-[4-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetic acid);6-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-6-methylheptanoic acid;4-[[2-[2-chloro-1-[(3-fluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;5-[[2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-5-methylhexanoic acid;4-[[2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylpentanoic acid;methyl 2-[4-[[2-[2-chloro-1-[(3,4-difluoro-5-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetate has a molecular weight of 4223.84 g/mol, XLogP of 36.70, 61 rotatable bonds, 22 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetate;bis(2-[4-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetic acid);6-[[2-[2-chloro-1-[(3,5-difluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-6-methylheptanoic acid;4-[[2-[2-chloro-1-[(3-fluoro-4-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;5-[[2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-5-methylhexanoic acid;4-[[2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylpentanoic acid;methyl 2-[4-[[2-[2-chloro-1-[(3,4-difluoro-5-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetate is sourced from PubChem (CID 164991998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).