(2S)-2-[[(3S,6S,9R,10aR)-6-amino-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane

C177H223F6N27O37P2 — CID 164996556

IUPAC(2S)-2-[[(3S,6S,9R,10aR)-6-amino-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane
SMILESCC(F)(F)c1ccc2[nH]c(C(=O)N[C@H]3CC[C@@H](O)C[C@H]4CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N5CCC(CCC#Cc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)C5CCCCC5)N4C3=O)cc2c1.CCOCC.CCOCC.NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2C[C@H](O)CC[C@H](N)C(=O)N21)C(=O)N[C@H](C(=O)N1CCC(CCC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1)C1CCCCC1.NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2C[C@H](O)CC[C@H](NC(=O)c3cc4cc(C(F)(F)OP=O)ccc4[nH]3)C(=O)N21)C(=O)N[C@H](C(=O)N1CCC(CCC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1)C1CCCCC1.O=POC(F)(F)c1ccc2[nH]c(C(=O)O)cc2c1
InChIInChI=1S/C57H69F2N9O10.C56H66F2N9O12P.C46H62N8O9.C10H6F2NO4P.2C4H10O/c1-57(58,59)36-14-17-41-35(28-36)29-44(61-41)51(73)63-43-18-16-38(69)30-37-15-20-46(68(37)55(43)77)53(75)62-42(19-22-47(60)70)50(72)65-49(34-10-3-2-4-11-34)56(78)66-26-24-32(25-27-66)8-5-6-9-33-12-7-13-39-40(33)31-67(54(39)76)45-21-23-48(71)64-52(45)74;57-56(58,79-80-78)35-13-16-40-34(27-35)28-43(60-40)50(72)62-42-17-15-37(68)29-36-14-19-45(67(36)54(42)76)52(74)61-41(18-21-46(59)69)49(71)64-48(33-9-2-1-3-10-33)55(77)65-25-23-31(24-26-65)7-4-5-8-32-11-6-12-38-39(32)30-66(53(38)75)44-20-22-47(70)63-51(44)73;47-34-15-14-31(55)25-30-13-17-37(54(30)45(34)62)43(60)49-35(16-19-38(48)56)41(58)51-40(29-9-2-1-3-10-29)46(63)52-23-21-27(22-24-52)7-4-5-8-28-11-6-12-32-33(28)26-53(44(32)61)36-18-20-39(57)50-42(36)59;11-10(12,17-18-16)6-1-2-7-5(3-6)4-8(13-7)9(14)15;2*1-3-5-4-2/h7,12-14,17,28-29,32,34,37-38,42-43,45-46,49,61,69H,2-5,8,10-11,15-16,18-27,30-31H2,1H3,(H2,60,70)(H,62,75)(H,63,73)(H,65,72)(H,64,71,74);6,11-13,16,27-28,31,33,36-37,41-42,44-45,48,60,68H,1-4,7,9-10,14-15,17-26,29-30H2,(H2,59,69)(H,61,74)(H,62,72)(H,64,71)(H,63,70,73);6,11-12,27,29-31,34-37,40,55H,1-4,7,9-10,13-26,47H2,(H2,48,56)(H,49,60)(H,51,58)(H,50,57,59);1-4,13H,(H,14,15);2*3-4H2,1-2H3/t37-,38-,42+,43+,45?,46+,49+;36-,37-,41+,42+,44?,45+,48+;30-,31-,34+,35+,36?,37+,40+;;;/m111.../s1
InChIKeyHQEBLRMBONYTDE-PJAMCDNCSA-N
MW3496.82 g/mol
LogP14.11
Rot. Bonds52

About (2S)-2-[[(3S,6S,9R,10aR)-6-amino-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane

(2S)-2-[[(3S,6S,9R,10aR)-6-amino-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane (PubChem CID 164996556) has the molecular formula C177H223F6N27O37P2 and a molecular weight of 3496.82 g/mol. Its IUPAC name is (2S)-2-[[(3S,6S,9R,10aR)-6-amino-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane.

Molecular Properties

Compound Name(2S)-2-[[(3S,6S,9R,10aR)-6-amino-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane
PubChem CID164996556
Molecular FormulaC177H223F6N27O37P2
Molecular Weight3496.82 g/mol
Exact Mass3494.58
IUPAC Name(2S)-2-[[(3S,6S,9R,10aR)-6-amino-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane
SMILESCC(F)(F)c1ccc2[nH]c(C(=O)N[C@H]3CC[C@@H](O)C[C@H]4CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N5CCC(CCC#Cc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)C5CCCCC5)N4C3=O)cc2c1.CCOCC.CCOCC.NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2C[C@H](O)CC[C@H](N)C(=O)N21)C(=O)N[C@H](C(=O)N1CCC(CCC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1)C1CCCCC1.NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2C[C@H](O)CC[C@H](NC(=O)c3cc4cc(C(F)(F)OP=O)ccc4[nH]3)C(=O)N21)C(=O)N[C@H](C(=O)N1CCC(CCC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1)C1CCCCC1.O=POC(F)(F)c1ccc2[nH]c(C(=O)O)cc2c1
InChIInChI=1S/C57H69F2N9O10.C56H66F2N9O12P.C46H62N8O9.C10H6F2NO4P.2C4H10O/c1-57(58,59)36-14-17-41-35(28-36)29-44(61-41)51(73)63-43-18-16-38(69)30-37-15-20-46(68(37)55(43)77)53(75)62-42(19-22-47(60)70)50(72)65-49(34-10-3-2-4-11-34)56(78)66-26-24-32(25-27-66)8-5-6-9-33-12-7-13-39-40(33)31-67(54(39)76)45-21-23-48(71)64-52(45)74;57-56(58,79-80-78)35-13-16-40-34(27-35)28-43(60-40)50(72)62-42-17-15-37(68)29-36-14-19-45(67(36)54(42)76)52(74)61-41(18-21-46(59)69)49(71)64-48(33-9-2-1-3-10-33)55(77)65-25-23-31(24-26-65)7-4-5-8-32-11-6-12-38-39(32)30-66(53(38)75)44-20-22-47(70)63-51(44)73;47-34-15-14-31(55)25-30-13-17-37(54(30)45(34)62)43(60)49-35(16-19-38(48)56)41(58)51-40(29-9-2-1-3-10-29)46(63)52-23-21-27(22-24-52)7-4-5-8-28-11-6-12-32-33(28)26-53(44(32)61)36-18-20-39(57)50-42(36)59;11-10(12,17-18-16)6-1-2-7-5(3-6)4-8(13-7)9(14)15;2*1-3-5-4-2/h7,12-14,17,28-29,32,34,37-38,42-43,45-46,49,61,69H,2-5,8,10-11,15-16,18-27,30-31H2,1H3,(H2,60,70)(H,62,75)(H,63,73)(H,65,72)(H,64,71,74);6,11-13,16,27-28,31,33,36-37,41-42,44-45,48,60,68H,1-4,7,9-10,14-15,17-26,29-30H2,(H2,59,69)(H,61,74)(H,62,72)(H,64,71)(H,63,70,73);6,11-12,27,29-31,34-37,40,55H,1-4,7,9-10,13-26,47H2,(H2,48,56)(H,49,60)(H,51,58)(H,50,57,59);1-4,13H,(H,14,15);2*3-4H2,1-2H3/t37-,38-,42+,43+,45?,46+,49+;36-,37-,41+,42+,44?,45+,48+;30-,31-,34+,35+,36?,37+,40+;;;/m111.../s1
InChIKeyHQEBLRMBONYTDE-PJAMCDNCSA-N
XLogP14.11
TPSA925.81 Ų
H-Bond Donors22
H-Bond Acceptors37
Rotatable Bonds52
Heavy Atoms249
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003496.82
LogP ≤ 514.11
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1037

Analyze (2S)-2-[[(3S,6S,9R,10aR)-6-amino-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S,6S,9R,10aR)-6-amino-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane?
The IUPAC name of (2S)-2-[[(3S,6S,9R,10aR)-6-amino-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane (CID 164996556) is (2S)-2-[[(3S,6S,9R,10aR)-6-amino-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane.
What is the SMILES notation for (2S)-2-[[(3S,6S,9R,10aR)-6-amino-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane?
The canonical SMILES for (2S)-2-[[(3S,6S,9R,10aR)-6-amino-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane is CC(F)(F)c1ccc2[nH]c(C(=O)N[C@H]3CC[C@@H](O)C[C@H]4CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N5CCC(CCC#Cc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)C5CCCCC5)N4C3=O)cc2c1.CCOCC.CCOCC.NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2C[C@H](O)CC[C@H](N)C(=O)N21)C(=O)N[C@H](C(=O)N1CCC(CCC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1)C1CCCCC1.NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2C[C@H](O)CC[C@H](NC(=O)c3cc4cc(C(F)(F)OP=O)ccc4[nH]3)C(=O)N21)C(=O)N[C@H](C(=O)N1CCC(CCC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1)C1CCCCC1.O=POC(F)(F)c1ccc2[nH]c(C(=O)O)cc2c1.
What is the InChIKey of (2S)-2-[[(3S,6S,9R,10aR)-6-amino-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane?
The InChIKey is HQEBLRMBONYTDE-PJAMCDNCSA-N. The full InChI is InChI=1S/C57H69F2N9O10.C56H66F2N9O12P.C46H62N8O9.C10H6F2NO4P.2C4H10O/c1-57(58,59)36-14-17-41-35(28-36)29-44(61-41)51(73)63-43-18-16-38(69)30-37-15-20-46(68(37)55(43)77)53(75)62-42(19-22-47(60)70)50(72)65-49(34-10-3-2-4-11-34)56(78)66-26-24-32(25-27-66)8-5-6-9-33-12-7-13-39-40(33)31-67(54(39)76)45-21-23-48(71)64-52(45)74;57-56(58,79-80-78)35-13-16-40-34(27-35)28-43(60-40)50(72)62-42-17-15-37(68)29-36-14-19-45(67(36)54(42)76)52(74)61-41(18-21-46(59)69)49(71)64-48(33-9-2-1-3-10-33)55(77)65-25-23-31(24-26-65)7-4-5-8-32-11-6-12-38-39(32)30-66(53(38)75)44-20-22-47(70)63-51(44)73;47-34-15-14-31(55)25-30-13-17-37(54(30)45(34)62)43(60)49-35(16-19-38(48)56)41(58)51-40(29-9-2-1-3-10-29)46(63)52-23-21-27(22-24-52)7-4-5-8-28-11-6-12-32-33(28)26-53(44(32)61)36-18-20-39(57)50-42(36)59;11-10(12,17-18-16)6-1-2-7-5(3-6)4-8(13-7)9(14)15;2*1-3-5-4-2/h7,12-14,17,28-29,32,34,37-38,42-43,45-46,49,61,69H,2-5,8,10-11,15-16,18-27,30-31H2,1H3,(H2,60,70)(H,62,75)(H,63,73)(H,65,72)(H,64,71,74);6,11-13,16,27-28,31,33,36-37,41-42,44-45,48,60,68H,1-4,7,9-10,14-15,17-26,29-30H2,(H2,59,69)(H,61,74)(H,62,72)(H,64,71)(H,63,70,73);6,11-12,27,29-31,34-37,40,55H,1-4,7,9-10,13-26,47H2,(H2,48,56)(H,49,60)(H,51,58)(H,50,57,59);1-4,13H,(H,14,15);2*3-4H2,1-2H3/t37-,38-,42+,43+,45?,46+,49+;36-,37-,41+,42+,44?,45+,48+;30-,31-,34+,35+,36?,37+,40+;;;/m111.../s1.
What are the key properties of (2S)-2-[[(3S,6S,9R,10aR)-6-amino-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane?
(2S)-2-[[(3S,6S,9R,10aR)-6-amino-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane has a molecular weight of 3496.82 g/mol, XLogP of 14.11, 52 rotatable bonds, 22 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S,6S,9R,10aR)-6-amino-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]pentanediamide;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane is sourced from PubChem (CID 164996556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).