[(3R,5R)-5-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-1-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]pyrrolidin-3-yl] 4-oxopentanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[13-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-8-oxotridecanoyl]pyrrolidin-3-yl] 4-oxopentanoate;[(1S,3S)-3-(deuteriomethyl)cyclopentyl] 4-oxopentanoate;4-[(3R,5R)-5-(deuteriomethyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid;6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;9H-fluoren-9-ylmethyl (2R,4R)-2-(deuteriomethyl)-4-(4-oxopentanoyloxy)pyrrolidine-1-carboxylate;methane;methanol;tris(tritiooxymethane)

C211H266N8O43 — CID 159700357

IUPAC[(3R,5R)-5-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-1-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]pyrrolidin-3-yl] 4-oxopentanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[13-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-8-oxotridecanoyl]pyrrolidin-3-yl] 4-oxopentanoate;[(1S,3S)-3-(deuteriomethyl)cyclopentyl] 4-oxopentanoate;4-[(3R,5R)-5-(deuteriomethyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid;6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;9H-fluoren-9-ylmethyl (2R,4R)-2-(deuteriomethyl)-4-(4-oxopentanoyloxy)pyrrolidine-1-carboxylate;methane;methanol;tris(tritiooxymethane)
SMILESC.C.C.C.CO.CO.COc1ccc(C(C[C@@H]2C[C@@H](OC(=O)CCC(C)=O)CN2C(=O)CCCCCNC(=O)OCC2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](OC(=O)CCC(C)=O)CN2C(=O)CCCCCCC(=O)C(CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)/N=C(\C)C2=C(O)CC(C)(C)CC2=O)(c2ccccc2)c2ccc(OC)cc2)cc1.O=C(O)CCCCCNC(=O)OCC1c2ccccc2-c2ccccc21.[2H]C[C@@H]1C[C@@H](OC(=O)CCC(=O)O)CN1C(=O)OCC1c2ccccc2-c2ccccc21.[2H]C[C@@H]1C[C@@H](OC(=O)CCC(C)=O)CN1C(=O)OCC1c2ccccc2-c2ccccc21.[2H]C[C@H]1CC[C@H](OC(=O)CCC(C)=O)C1.[3H]OC.[3H]OC.[3H]OC
InChIInChI=1S/C69H81N3O12.C52H56N2O8.C25H27NO5.C24H25NO6.C21H23NO4.C11H18O3.5CH4O.4CH4/c1-46(73)29-38-65(78)84-54-40-51(44-83-69(48-20-10-9-11-21-48,49-30-34-52(80-5)35-31-49)50-32-36-53(81-6)37-33-50)72(43-54)64(77)28-13-8-7-12-27-61(74)60(71-47(2)66-62(75)41-68(3,4)42-63(66)76)26-18-19-39-70-67(79)82-45-59-57-24-16-14-22-55(57)56-23-15-17-25-58(56)59;1-36(55)21-30-50(57)62-43-32-40(33-52(37-14-6-4-7-15-37,38-22-26-41(59-2)27-23-38)39-24-28-42(60-3)29-25-39)54(34-43)49(56)20-8-5-13-31-53-51(58)61-35-48-46-18-11-9-16-44(46)45-17-10-12-19-47(45)48;1-16-13-18(31-24(28)12-11-17(2)27)14-26(16)25(29)30-15-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23;1-15-12-16(31-23(28)11-10-22(26)27)13-25(15)24(29)30-14-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21;23-20(24)12-2-1-7-13-22-21(25)26-14-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19;1-8-3-5-10(7-8)14-11(13)6-4-9(2)12;5*1-2;;;;/h9-11,14-17,20-25,30-37,51,54,59-60,75H,7-8,12-13,18-19,26-29,38-45H2,1-6H3,(H,70,79);4,6-7,9-12,14-19,22-29,40,43,48H,5,8,13,20-21,30-35H2,1-3H3,(H,53,58);3-10,16,18,23H,11-15H2,1-2H3;2-9,15-16,21H,10-14H2,1H3,(H,26,27);3-6,8-11,19H,1-2,7,12-14H2,(H,22,25)(H,23,24);8,10H,3-7H2,1-2H3;5*2H,1H3;4*1H4/b71-47+;;;;;;;;;;;;;;/t51-,54+,60?;40-,43+;16-,18-;15-,16-;;8-,10-;;;;;;;;;/m0011.0........./s1/i;;2*1D;;1D;3*2T;;;;;;
InChIKeyDCFVBSZNWPIYTK-AQQCWROLSA-N
MW3611.50 g/mol
LogP36.91
Rot. Bonds75

About [(3R,5R)-5-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-1-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]pyrrolidin-3-yl] 4-oxopentanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[13-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-8-oxotridecanoyl]pyrrolidin-3-yl] 4-oxopentanoate;[(1S,3S)-3-(deuteriomethyl)cyclopentyl] 4-oxopentanoate;4-[(3R,5R)-5-(deuteriomethyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid;6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;9H-fluoren-9-ylmethyl (2R,4R)-2-(deuteriomethyl)-4-(4-oxopentanoyloxy)pyrrolidine-1-carboxylate;methane;methanol;tris(tritiooxymethane)

[(3R,5R)-5-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-1-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]pyrrolidin-3-yl] 4-oxopentanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[13-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-8-oxotridecanoyl]pyrrolidin-3-yl] 4-oxopentanoate;[(1S,3S)-3-(deuteriomethyl)cyclopentyl] 4-oxopentanoate;4-[(3R,5R)-5-(deuteriomethyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid;6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;9H-fluoren-9-ylmethyl (2R,4R)-2-(deuteriomethyl)-4-(4-oxopentanoyloxy)pyrrolidine-1-carboxylate;methane;methanol;tris(tritiooxymethane) (PubChem CID 159700357) has the molecular formula C211H266N8O43 and a molecular weight of 3611.50 g/mol. Its IUPAC name is [(3R,5R)-5-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-1-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]pyrrolidin-3-yl] 4-oxopentanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[13-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-8-oxotridecanoyl]pyrrolidin-3-yl] 4-oxopentanoate;[(1S,3S)-3-(deuteriomethyl)cyclopentyl] 4-oxopentanoate;4-[(3R,5R)-5-(deuteriomethyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid;6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;9H-fluoren-9-ylmethyl (2R,4R)-2-(deuteriomethyl)-4-(4-oxopentanoyloxy)pyrrolidine-1-carboxylate;methane;methanol;tris(tritiooxymethane).

Molecular Properties

Compound Name[(3R,5R)-5-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-1-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]pyrrolidin-3-yl] 4-oxopentanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[13-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-8-oxotridecanoyl]pyrrolidin-3-yl] 4-oxopentanoate;[(1S,3S)-3-(deuteriomethyl)cyclopentyl] 4-oxopentanoate;4-[(3R,5R)-5-(deuteriomethyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid;6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;9H-fluoren-9-ylmethyl (2R,4R)-2-(deuteriomethyl)-4-(4-oxopentanoyloxy)pyrrolidine-1-carboxylate;methane;methanol;tris(tritiooxymethane)
PubChem CID159700357
Molecular FormulaC211H266N8O43
Molecular Weight3611.50 g/mol
Exact Mass3608.93
IUPAC Name[(3R,5R)-5-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-1-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]pyrrolidin-3-yl] 4-oxopentanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[13-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-8-oxotridecanoyl]pyrrolidin-3-yl] 4-oxopentanoate;[(1S,3S)-3-(deuteriomethyl)cyclopentyl] 4-oxopentanoate;4-[(3R,5R)-5-(deuteriomethyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid;6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;9H-fluoren-9-ylmethyl (2R,4R)-2-(deuteriomethyl)-4-(4-oxopentanoyloxy)pyrrolidine-1-carboxylate;methane;methanol;tris(tritiooxymethane)
SMILESC.C.C.C.CO.CO.COc1ccc(C(C[C@@H]2C[C@@H](OC(=O)CCC(C)=O)CN2C(=O)CCCCCNC(=O)OCC2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](OC(=O)CCC(C)=O)CN2C(=O)CCCCCCC(=O)C(CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)/N=C(\C)C2=C(O)CC(C)(C)CC2=O)(c2ccccc2)c2ccc(OC)cc2)cc1.O=C(O)CCCCCNC(=O)OCC1c2ccccc2-c2ccccc21.[2H]C[C@@H]1C[C@@H](OC(=O)CCC(=O)O)CN1C(=O)OCC1c2ccccc2-c2ccccc21.[2H]C[C@@H]1C[C@@H](OC(=O)CCC(C)=O)CN1C(=O)OCC1c2ccccc2-c2ccccc21.[2H]C[C@H]1CC[C@H](OC(=O)CCC(C)=O)C1.[3H]OC.[3H]OC.[3H]OC
InChIInChI=1S/C69H81N3O12.C52H56N2O8.C25H27NO5.C24H25NO6.C21H23NO4.C11H18O3.5CH4O.4CH4/c1-46(73)29-38-65(78)84-54-40-51(44-83-69(48-20-10-9-11-21-48,49-30-34-52(80-5)35-31-49)50-32-36-53(81-6)37-33-50)72(43-54)64(77)28-13-8-7-12-27-61(74)60(71-47(2)66-62(75)41-68(3,4)42-63(66)76)26-18-19-39-70-67(79)82-45-59-57-24-16-14-22-55(57)56-23-15-17-25-58(56)59;1-36(55)21-30-50(57)62-43-32-40(33-52(37-14-6-4-7-15-37,38-22-26-41(59-2)27-23-38)39-24-28-42(60-3)29-25-39)54(34-43)49(56)20-8-5-13-31-53-51(58)61-35-48-46-18-11-9-16-44(46)45-17-10-12-19-47(45)48;1-16-13-18(31-24(28)12-11-17(2)27)14-26(16)25(29)30-15-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23;1-15-12-16(31-23(28)11-10-22(26)27)13-25(15)24(29)30-14-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21;23-20(24)12-2-1-7-13-22-21(25)26-14-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19;1-8-3-5-10(7-8)14-11(13)6-4-9(2)12;5*1-2;;;;/h9-11,14-17,20-25,30-37,51,54,59-60,75H,7-8,12-13,18-19,26-29,38-45H2,1-6H3,(H,70,79);4,6-7,9-12,14-19,22-29,40,43,48H,5,8,13,20-21,30-35H2,1-3H3,(H,53,58);3-10,16,18,23H,11-15H2,1-2H3;2-9,15-16,21H,10-14H2,1H3,(H,26,27);3-6,8-11,19H,1-2,7,12-14H2,(H,22,25)(H,23,24);8,10H,3-7H2,1-2H3;5*2H,1H3;4*1H4/b71-47+;;;;;;;;;;;;;;/t51-,54+,60?;40-,43+;16-,18-;15-,16-;;8-,10-;;;;;;;;;/m0011.0........./s1/i;;2*1D;;1D;3*2T;;;;;;
InChIKeyDCFVBSZNWPIYTK-AQQCWROLSA-N
XLogP36.91
TPSA703.10 Ų
H-Bond Donors11
H-Bond Acceptors42
Rotatable Bonds75
Heavy Atoms262
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003611.50
LogP ≤ 536.91
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1042

Analyze [(3R,5R)-5-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-1-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]pyrrolidin-3-yl] 4-oxopentanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[13-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-8-oxotridecanoyl]pyrrolidin-3-yl] 4-oxopentanoate;[(1S,3S)-3-(deuteriomethyl)cyclopentyl] 4-oxopentanoate;4-[(3R,5R)-5-(deuteriomethyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid;6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;9H-fluoren-9-ylmethyl (2R,4R)-2-(deuteriomethyl)-4-(4-oxopentanoyloxy)pyrrolidine-1-carboxylate;methane;methanol;tris(tritiooxymethane) with MolForge

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Related Compounds

[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]pyrrolidin-3-yl] 4-oxopentanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[13-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-8-oxotridecanoyl]pyrrolidin-3-yl] 4-oxopentanoate;[(1S,3S)-3-(deuteriomethyl)cyclopentyl] 4-oxopentanoate;4-[(3R,5R)-5-(deuteriomethyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid;6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;9H-fluoren-9-ylmethyl (2R,4R)-2-(deuteriomethyl)-4-(4-oxopentanoyloxy)pyrrolidine-1-carboxylate;tris(tritiooxymethane)
CID 159294063
[(3R,5R)-1-[4-[[11-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-2-[4-[[8-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-2-[4-[5-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5-[4-[5-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]butyl]-4,7-dioxoundecanoyl]amino]butanoyl]-5-(deuteriomethyl)pyrrolidin-3-yl] 4-oxopentanoate;9H-fluoren-9-ylmethyl 3-[[1-[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-6,13-dioxotridecan-5-yl]carbamoyl]-7-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoate;tritiooxymethane
CID 159955665
[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-hexadecanoylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate
CID 169069400
4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[6-[5-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid;[(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[5-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-6-oxohexyl]amino]-5-oxopentoxy]oxan-2-yl]methyl benzoate
CID 158628246
2-phenylpropan-2-yl (4S)-4-[[(3R)-2-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]hexanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate
CID 137151571
[(3R)-1-(6-acetamidohexanoyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;4-[(3R)-1-(6-acetamidohexanoyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid;6-amino-1-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;N-[6-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]acetamide;methanamine;triethylazanium
CID 159197270
[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(Z)-octadec-9-enoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate
CID 169069376
4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[6-[5-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid
CID 88574155
acetic acid;4-[(3R,5S)-5-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethylcarbamoyl]-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid;[(3R,5S)-5-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethylcarbamoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;methanamine
CID 158545564
1-[(2R,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]nonane-1,8-dione
CID 159837849
1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]nonane-1,8-dione
CID 157098843
4-[(15S)-15-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-12-[(1R)-1-hydroxyethyl]-2,6,11,14-tetraoxo-1,5,10-triazacyclononadec-9-yl]-4-oxo-2-propan-2-ylbutanoic acid;methyl (2S)-6-(9H-fluoren-9-yl)-4-oxo-2-propan-2-ylhexanoate;methyl 4-[(12S,15S)-15-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-12-[1-[(2-methylpropan-2-yl)oxy]ethyl]-2,6,11,14-tetraoxo-1,5,10-triazacyclononadec-9-yl]-4-oxo-2-propan-2-ylbutanoate;1-O-methyl 8-O-(2-phenylpropan-2-yl) (2S)-5-[[(5S)-9-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-2-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-4-oxononanoyl]amino]-4-oxo-2-propan-2-yloctanedioate
CID 158748284

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-5-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-1-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]pyrrolidin-3-yl] 4-oxopentanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[13-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-8-oxotridecanoyl]pyrrolidin-3-yl] 4-oxopentanoate;[(1S,3S)-3-(deuteriomethyl)cyclopentyl] 4-oxopentanoate;4-[(3R,5R)-5-(deuteriomethyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid;6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;9H-fluoren-9-ylmethyl (2R,4R)-2-(deuteriomethyl)-4-(4-oxopentanoyloxy)pyrrolidine-1-carboxylate;methane;methanol;tris(tritiooxymethane)?
The IUPAC name of [(3R,5R)-5-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-1-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]pyrrolidin-3-yl] 4-oxopentanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[13-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-8-oxotridecanoyl]pyrrolidin-3-yl] 4-oxopentanoate;[(1S,3S)-3-(deuteriomethyl)cyclopentyl] 4-oxopentanoate;4-[(3R,5R)-5-(deuteriomethyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid;6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;9H-fluoren-9-ylmethyl (2R,4R)-2-(deuteriomethyl)-4-(4-oxopentanoyloxy)pyrrolidine-1-carboxylate;methane;methanol;tris(tritiooxymethane) (CID 159700357) is [(3R,5R)-5-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-1-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]pyrrolidin-3-yl] 4-oxopentanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[13-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-8-oxotridecanoyl]pyrrolidin-3-yl] 4-oxopentanoate;[(1S,3S)-3-(deuteriomethyl)cyclopentyl] 4-oxopentanoate;4-[(3R,5R)-5-(deuteriomethyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid;6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;9H-fluoren-9-ylmethyl (2R,4R)-2-(deuteriomethyl)-4-(4-oxopentanoyloxy)pyrrolidine-1-carboxylate;methane;methanol;tris(tritiooxymethane).
What is the SMILES notation for [(3R,5R)-5-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-1-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]pyrrolidin-3-yl] 4-oxopentanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[13-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-8-oxotridecanoyl]pyrrolidin-3-yl] 4-oxopentanoate;[(1S,3S)-3-(deuteriomethyl)cyclopentyl] 4-oxopentanoate;4-[(3R,5R)-5-(deuteriomethyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid;6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;9H-fluoren-9-ylmethyl (2R,4R)-2-(deuteriomethyl)-4-(4-oxopentanoyloxy)pyrrolidine-1-carboxylate;methane;methanol;tris(tritiooxymethane)?
The canonical SMILES for [(3R,5R)-5-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-1-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]pyrrolidin-3-yl] 4-oxopentanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[13-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-8-oxotridecanoyl]pyrrolidin-3-yl] 4-oxopentanoate;[(1S,3S)-3-(deuteriomethyl)cyclopentyl] 4-oxopentanoate;4-[(3R,5R)-5-(deuteriomethyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid;6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;9H-fluoren-9-ylmethyl (2R,4R)-2-(deuteriomethyl)-4-(4-oxopentanoyloxy)pyrrolidine-1-carboxylate;methane;methanol;tris(tritiooxymethane) is C.C.C.C.CO.CO.COc1ccc(C(C[C@@H]2C[C@@H](OC(=O)CCC(C)=O)CN2C(=O)CCCCCNC(=O)OCC2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](OC(=O)CCC(C)=O)CN2C(=O)CCCCCCC(=O)C(CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)/N=C(\C)C2=C(O)CC(C)(C)CC2=O)(c2ccccc2)c2ccc(OC)cc2)cc1.O=C(O)CCCCCNC(=O)OCC1c2ccccc2-c2ccccc21.[2H]C[C@@H]1C[C@@H](OC(=O)CCC(=O)O)CN1C(=O)OCC1c2ccccc2-c2ccccc21.[2H]C[C@@H]1C[C@@H](OC(=O)CCC(C)=O)CN1C(=O)OCC1c2ccccc2-c2ccccc21.[2H]C[C@H]1CC[C@H](OC(=O)CCC(C)=O)C1.[3H]OC.[3H]OC.[3H]OC.
What is the InChIKey of [(3R,5R)-5-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-1-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]pyrrolidin-3-yl] 4-oxopentanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[13-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-8-oxotridecanoyl]pyrrolidin-3-yl] 4-oxopentanoate;[(1S,3S)-3-(deuteriomethyl)cyclopentyl] 4-oxopentanoate;4-[(3R,5R)-5-(deuteriomethyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid;6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;9H-fluoren-9-ylmethyl (2R,4R)-2-(deuteriomethyl)-4-(4-oxopentanoyloxy)pyrrolidine-1-carboxylate;methane;methanol;tris(tritiooxymethane)?
The InChIKey is DCFVBSZNWPIYTK-AQQCWROLSA-N. The full InChI is InChI=1S/C69H81N3O12.C52H56N2O8.C25H27NO5.C24H25NO6.C21H23NO4.C11H18O3.5CH4O.4CH4/c1-46(73)29-38-65(78)84-54-40-51(44-83-69(48-20-10-9-11-21-48,49-30-34-52(80-5)35-31-49)50-32-36-53(81-6)37-33-50)72(43-54)64(77)28-13-8-7-12-27-61(74)60(71-47(2)66-62(75)41-68(3,4)42-63(66)76)26-18-19-39-70-67(79)82-45-59-57-24-16-14-22-55(57)56-23-15-17-25-58(56)59;1-36(55)21-30-50(57)62-43-32-40(33-52(37-14-6-4-7-15-37,38-22-26-41(59-2)27-23-38)39-24-28-42(60-3)29-25-39)54(34-43)49(56)20-8-5-13-31-53-51(58)61-35-48-46-18-11-9-16-44(46)45-17-10-12-19-47(45)48;1-16-13-18(31-24(28)12-11-17(2)27)14-26(16)25(29)30-15-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23;1-15-12-16(31-23(28)11-10-22(26)27)13-25(15)24(29)30-14-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21;23-20(24)12-2-1-7-13-22-21(25)26-14-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19;1-8-3-5-10(7-8)14-11(13)6-4-9(2)12;5*1-2;;;;/h9-11,14-17,20-25,30-37,51,54,59-60,75H,7-8,12-13,18-19,26-29,38-45H2,1-6H3,(H,70,79);4,6-7,9-12,14-19,22-29,40,43,48H,5,8,13,20-21,30-35H2,1-3H3,(H,53,58);3-10,16,18,23H,11-15H2,1-2H3;2-9,15-16,21H,10-14H2,1H3,(H,26,27);3-6,8-11,19H,1-2,7,12-14H2,(H,22,25)(H,23,24);8,10H,3-7H2,1-2H3;5*2H,1H3;4*1H4/b71-47+;;;;;;;;;;;;;;/t51-,54+,60?;40-,43+;16-,18-;15-,16-;;8-,10-;;;;;;;;;/m0011.0........./s1/i;;2*1D;;1D;3*2T;;;;;;.
What are the key properties of [(3R,5R)-5-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-1-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]pyrrolidin-3-yl] 4-oxopentanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[13-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-8-oxotridecanoyl]pyrrolidin-3-yl] 4-oxopentanoate;[(1S,3S)-3-(deuteriomethyl)cyclopentyl] 4-oxopentanoate;4-[(3R,5R)-5-(deuteriomethyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid;6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;9H-fluoren-9-ylmethyl (2R,4R)-2-(deuteriomethyl)-4-(4-oxopentanoyloxy)pyrrolidine-1-carboxylate;methane;methanol;tris(tritiooxymethane)?
[(3R,5R)-5-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-1-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]pyrrolidin-3-yl] 4-oxopentanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[13-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-8-oxotridecanoyl]pyrrolidin-3-yl] 4-oxopentanoate;[(1S,3S)-3-(deuteriomethyl)cyclopentyl] 4-oxopentanoate;4-[(3R,5R)-5-(deuteriomethyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid;6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;9H-fluoren-9-ylmethyl (2R,4R)-2-(deuteriomethyl)-4-(4-oxopentanoyloxy)pyrrolidine-1-carboxylate;methane;methanol;tris(tritiooxymethane) has a molecular weight of 3611.50 g/mol, XLogP of 36.91, 75 rotatable bonds, 11 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-5-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-1-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]pyrrolidin-3-yl] 4-oxopentanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[13-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-8-oxotridecanoyl]pyrrolidin-3-yl] 4-oxopentanoate;[(1S,3S)-3-(deuteriomethyl)cyclopentyl] 4-oxopentanoate;4-[(3R,5R)-5-(deuteriomethyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid;6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;9H-fluoren-9-ylmethyl (2R,4R)-2-(deuteriomethyl)-4-(4-oxopentanoyloxy)pyrrolidine-1-carboxylate;methane;methanol;tris(tritiooxymethane) is sourced from PubChem (CID 159700357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).