2-O-[(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-[(3R,5S)-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[(2S)-2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate;[(3R,5S)-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[(2S)-2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-2-carboxylate;2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetic acid

C205H233F6N33O47 — CID 159260211

IUPAC2-O-[(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-[(3R,5S)-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[(2S)-2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate;[(3R,5S)-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[(2S)-2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-2-carboxylate;2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetic acid
SMILESCC(C)(C)[C@H](N)C(=O)N1C[C@H](OC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C[C@H]1C(=O)NCc1ccc(-n2cc(CC(=O)c3coc(-c4ccnc(CCC5CC5)c4)n3)c(C(F)F)n2)cc1.CC(C)(C)[C@H](NC(=O)COCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N1C[C@H](OC(=O)[C@@H]2CCCN2)C[C@H]1C(=O)NCc1ccc(-n2cc(CC(=O)c3coc(-c4ccnc(CCC5CC5)c4)n3)c(C(F)F)n2)cc1.CC(C)(C)[C@H](NC(=O)COCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N1C[C@H](OC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C[C@H]1C(=O)NCc1ccc(-n2cc(CC(=O)c3coc(-c4ccnc(CCC5CC5)c4)n3)c(C(F)F)n2)cc1.O=C(O)COCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C71H79F2N11O16.C63H73F2N11O14.C50H56F2N8O8.C21H25N3O9/c1-71(2,3)61(78-58(87)41-97-32-31-96-30-29-95-28-26-75-51-12-7-11-50-59(51)67(91)84(66(50)90)53-22-23-57(86)79-64(53)89)68(92)82-38-49(100-69(93)54-13-8-27-81(54)70(94)99-39-44-9-5-4-6-10-44)35-55(82)63(88)76-36-43-17-20-48(21-18-43)83-37-46(60(80-83)62(72)73)34-56(85)52-40-98-65(77-52)45-24-25-74-47(33-45)19-16-42-14-15-42;1-63(2,3)54(71-51(79)35-88-27-26-87-25-24-86-23-22-68-44-7-4-6-43-52(44)60(83)76(59(43)82)47-17-18-50(78)72-57(47)81)61(84)74-33-42(90-62(85)45-8-5-20-67-45)30-48(74)56(80)69-31-37-12-15-41(16-13-37)75-32-39(53(73-75)55(64)65)29-49(77)46-34-89-58(70-46)38-19-21-66-40(28-38)14-11-36-9-10-36;1-50(2,3)43(53)47(63)59-27-37(68-48(64)39-10-7-21-58(39)49(65)67-28-32-8-5-4-6-9-32)24-40(59)45(62)55-25-31-14-17-36(18-15-31)60-26-34(42(57-60)44(51)52)23-41(61)38-29-66-46(56-38)33-19-20-54-35(22-33)16-13-30-11-12-30;25-16-5-4-15(19(28)23-16)24-20(29)13-2-1-3-14(18(13)21(24)30)22-6-7-31-8-9-32-10-11-33-12-17(26)27/h4-7,9-12,17-18,20-21,24-25,33,37,40,42,49,53-55,61-62,75H,8,13-16,19,22-23,26-32,34-36,38-39,41H2,1-3H3,(H,76,88)(H,78,87)(H,79,86,89);4,6-7,12-13,15-16,19,21,28,32,34,36,42,45,47-48,54-55,67-68H,5,8-11,14,17-18,20,22-27,29-31,33,35H2,1-3H3,(H,69,80)(H,71,79)(H,72,78,81);4-6,8-9,14-15,17-20,22,26,29-30,37,39-40,43-44H,7,10-13,16,21,23-25,27-28,53H2,1-3H3,(H,55,62);1-3,15,22H,4-12H2,(H,26,27)(H,23,25,28)/t49-,53?,54+,55+,61-;42-,45+,47?,48+,54-;37-,39+,40+,43-;/m111./s1
InChIKeyKWKHPXSBPDTJAU-AJJJUGDBSA-N
MW4025.29 g/mol
LogP17.82
Rot. Bonds90

About 2-O-[(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-[(3R,5S)-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[(2S)-2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate;[(3R,5S)-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[(2S)-2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-2-carboxylate;2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetic acid

2-O-[(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-[(3R,5S)-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[(2S)-2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate;[(3R,5S)-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[(2S)-2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-2-carboxylate;2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetic acid (PubChem CID 159260211) has the molecular formula C205H233F6N33O47 and a molecular weight of 4025.29 g/mol. Its IUPAC name is 2-O-[(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-[(3R,5S)-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[(2S)-2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate;[(3R,5S)-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[(2S)-2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-2-carboxylate;2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-O-[(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-[(3R,5S)-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[(2S)-2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate;[(3R,5S)-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[(2S)-2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-2-carboxylate;2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetic acid
PubChem CID159260211
Molecular FormulaC205H233F6N33O47
Molecular Weight4025.29 g/mol
Exact Mass4022.68
IUPAC Name2-O-[(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-[(3R,5S)-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[(2S)-2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate;[(3R,5S)-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[(2S)-2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-2-carboxylate;2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetic acid
SMILESCC(C)(C)[C@H](N)C(=O)N1C[C@H](OC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C[C@H]1C(=O)NCc1ccc(-n2cc(CC(=O)c3coc(-c4ccnc(CCC5CC5)c4)n3)c(C(F)F)n2)cc1.CC(C)(C)[C@H](NC(=O)COCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N1C[C@H](OC(=O)[C@@H]2CCCN2)C[C@H]1C(=O)NCc1ccc(-n2cc(CC(=O)c3coc(-c4ccnc(CCC5CC5)c4)n3)c(C(F)F)n2)cc1.CC(C)(C)[C@H](NC(=O)COCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N1C[C@H](OC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C[C@H]1C(=O)NCc1ccc(-n2cc(CC(=O)c3coc(-c4ccnc(CCC5CC5)c4)n3)c(C(F)F)n2)cc1.O=C(O)COCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C71H79F2N11O16.C63H73F2N11O14.C50H56F2N8O8.C21H25N3O9/c1-71(2,3)61(78-58(87)41-97-32-31-96-30-29-95-28-26-75-51-12-7-11-50-59(51)67(91)84(66(50)90)53-22-23-57(86)79-64(53)89)68(92)82-38-49(100-69(93)54-13-8-27-81(54)70(94)99-39-44-9-5-4-6-10-44)35-55(82)63(88)76-36-43-17-20-48(21-18-43)83-37-46(60(80-83)62(72)73)34-56(85)52-40-98-65(77-52)45-24-25-74-47(33-45)19-16-42-14-15-42;1-63(2,3)54(71-51(79)35-88-27-26-87-25-24-86-23-22-68-44-7-4-6-43-52(44)60(83)76(59(43)82)47-17-18-50(78)72-57(47)81)61(84)74-33-42(90-62(85)45-8-5-20-67-45)30-48(74)56(80)69-31-37-12-15-41(16-13-37)75-32-39(53(73-75)55(64)65)29-49(77)46-34-89-58(70-46)38-19-21-66-40(28-38)14-11-36-9-10-36;1-50(2,3)43(53)47(63)59-27-37(68-48(64)39-10-7-21-58(39)49(65)67-28-32-8-5-4-6-9-32)24-40(59)45(62)55-25-31-14-17-36(18-15-31)60-26-34(42(57-60)44(51)52)23-41(61)38-29-66-46(56-38)33-19-20-54-35(22-33)16-13-30-11-12-30;25-16-5-4-15(19(28)23-16)24-20(29)13-2-1-3-14(18(13)21(24)30)22-6-7-31-8-9-32-10-11-33-12-17(26)27/h4-7,9-12,17-18,20-21,24-25,33,37,40,42,49,53-55,61-62,75H,8,13-16,19,22-23,26-32,34-36,38-39,41H2,1-3H3,(H,76,88)(H,78,87)(H,79,86,89);4,6-7,12-13,15-16,19,21,28,32,34,36,42,45,47-48,54-55,67-68H,5,8-11,14,17-18,20,22-27,29-31,33,35H2,1-3H3,(H,69,80)(H,71,79)(H,72,78,81);4-6,8-9,14-15,17-20,22,26,29-30,37,39-40,43-44H,7,10-13,16,21,23-25,27-28,53H2,1-3H3,(H,55,62);1-3,15,22H,4-12H2,(H,26,27)(H,23,25,28)/t49-,53?,54+,55+,61-;42-,45+,47?,48+,54-;37-,39+,40+,43-;/m111./s1
InChIKeyKWKHPXSBPDTJAU-AJJJUGDBSA-N
XLogP17.82
TPSA1011.00 Ų
H-Bond Donors14
H-Bond Acceptors63
Rotatable Bonds90
Heavy Atoms291
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004025.29
LogP ≤ 517.82
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1063

Analyze 2-O-[(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-[(3R,5S)-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[(2S)-2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate;[(3R,5S)-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[(2S)-2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-2-carboxylate;2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-O-[(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-[(3R,5S)-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[(2S)-2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate;[(3R,5S)-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[(2S)-2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-2-carboxylate;2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetic acid?
The IUPAC name of 2-O-[(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-[(3R,5S)-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[(2S)-2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate;[(3R,5S)-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[(2S)-2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-2-carboxylate;2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetic acid (CID 159260211) is 2-O-[(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-[(3R,5S)-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[(2S)-2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate;[(3R,5S)-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[(2S)-2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-2-carboxylate;2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetic acid.
What is the SMILES notation for 2-O-[(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-[(3R,5S)-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[(2S)-2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate;[(3R,5S)-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[(2S)-2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-2-carboxylate;2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetic acid?
The canonical SMILES for 2-O-[(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-[(3R,5S)-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[(2S)-2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate;[(3R,5S)-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[(2S)-2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-2-carboxylate;2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetic acid is CC(C)(C)[C@H](N)C(=O)N1C[C@H](OC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C[C@H]1C(=O)NCc1ccc(-n2cc(CC(=O)c3coc(-c4ccnc(CCC5CC5)c4)n3)c(C(F)F)n2)cc1.CC(C)(C)[C@H](NC(=O)COCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N1C[C@H](OC(=O)[C@@H]2CCCN2)C[C@H]1C(=O)NCc1ccc(-n2cc(CC(=O)c3coc(-c4ccnc(CCC5CC5)c4)n3)c(C(F)F)n2)cc1.CC(C)(C)[C@H](NC(=O)COCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N1C[C@H](OC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C[C@H]1C(=O)NCc1ccc(-n2cc(CC(=O)c3coc(-c4ccnc(CCC5CC5)c4)n3)c(C(F)F)n2)cc1.O=C(O)COCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 2-O-[(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-[(3R,5S)-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[(2S)-2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate;[(3R,5S)-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[(2S)-2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-2-carboxylate;2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetic acid?
The InChIKey is KWKHPXSBPDTJAU-AJJJUGDBSA-N. The full InChI is InChI=1S/C71H79F2N11O16.C63H73F2N11O14.C50H56F2N8O8.C21H25N3O9/c1-71(2,3)61(78-58(87)41-97-32-31-96-30-29-95-28-26-75-51-12-7-11-50-59(51)67(91)84(66(50)90)53-22-23-57(86)79-64(53)89)68(92)82-38-49(100-69(93)54-13-8-27-81(54)70(94)99-39-44-9-5-4-6-10-44)35-55(82)63(88)76-36-43-17-20-48(21-18-43)83-37-46(60(80-83)62(72)73)34-56(85)52-40-98-65(77-52)45-24-25-74-47(33-45)19-16-42-14-15-42;1-63(2,3)54(71-51(79)35-88-27-26-87-25-24-86-23-22-68-44-7-4-6-43-52(44)60(83)76(59(43)82)47-17-18-50(78)72-57(47)81)61(84)74-33-42(90-62(85)45-8-5-20-67-45)30-48(74)56(80)69-31-37-12-15-41(16-13-37)75-32-39(53(73-75)55(64)65)29-49(77)46-34-89-58(70-46)38-19-21-66-40(28-38)14-11-36-9-10-36;1-50(2,3)43(53)47(63)59-27-37(68-48(64)39-10-7-21-58(39)49(65)67-28-32-8-5-4-6-9-32)24-40(59)45(62)55-25-31-14-17-36(18-15-31)60-26-34(42(57-60)44(51)52)23-41(61)38-29-66-46(56-38)33-19-20-54-35(22-33)16-13-30-11-12-30;25-16-5-4-15(19(28)23-16)24-20(29)13-2-1-3-14(18(13)21(24)30)22-6-7-31-8-9-32-10-11-33-12-17(26)27/h4-7,9-12,17-18,20-21,24-25,33,37,40,42,49,53-55,61-62,75H,8,13-16,19,22-23,26-32,34-36,38-39,41H2,1-3H3,(H,76,88)(H,78,87)(H,79,86,89);4,6-7,12-13,15-16,19,21,28,32,34,36,42,45,47-48,54-55,67-68H,5,8-11,14,17-18,20,22-27,29-31,33,35H2,1-3H3,(H,69,80)(H,71,79)(H,72,78,81);4-6,8-9,14-15,17-20,22,26,29-30,37,39-40,43-44H,7,10-13,16,21,23-25,27-28,53H2,1-3H3,(H,55,62);1-3,15,22H,4-12H2,(H,26,27)(H,23,25,28)/t49-,53?,54+,55+,61-;42-,45+,47?,48+,54-;37-,39+,40+,43-;/m111./s1.
What are the key properties of 2-O-[(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-[(3R,5S)-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[(2S)-2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate;[(3R,5S)-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[(2S)-2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-2-carboxylate;2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetic acid?
2-O-[(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-[(3R,5S)-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[(2S)-2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate;[(3R,5S)-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[(2S)-2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-2-carboxylate;2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetic acid has a molecular weight of 4025.29 g/mol, XLogP of 17.82, 90 rotatable bonds, 14 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-[(3R,5S)-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[(2S)-2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate;[(3R,5S)-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[(2S)-2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-2-carboxylate;2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 159260211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).