6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;13-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]tridecane-1,8-dione;5-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoic acid;benzyl N-[(2S)-1-[[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate;benzyl N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]carbamate;benzyl N-(6-hydroxyhexyl)carbamate;deuterio(fluoro)methane;(2S)-2,6-diamino-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]hexanamide;2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;sulfane

C275H369FN16O50S2 — CID 162015615

IUPAC6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;13-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]tridecane-1,8-dione;5-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoic acid;benzyl N-[(2S)-1-[[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate;benzyl N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]carbamate;benzyl N-(6-hydroxyhexyl)carbamate;deuterio(fluoro)methane;(2S)-2,6-diamino-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]hexanamide;2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;sulfane
SMILESCC(CCCCNC(=O)OCc1ccccc1)C(=O)O.CC1C(COC(=O)c2ccccc2)OC(OCCCCC(=O)O)C(C)C1C.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCCC(=O)CCCCCN)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCCC(=O)CCCCCNC(=O)OCc2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCCC(=O)CCCCCNC(=O)[C@@H](N)CCCCN)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCCC(=O)CCCCCNC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCN)(c2ccccc2)c2ccc(OC)cc2)cc1.O=C(NCCCCCCO)OCc1ccccc1.S.S.[2H]CF
InChIInChI=1S/C61H76N4O11.C47H58N2O8.C45H64N4O7.C39H52N2O6.C32H40N2O5.C21H30O6.C15H21NO4.C14H21NO3.CH3F.2H2S/c1-72-54-35-31-49(32-36-54)61(48-25-13-7-14-26-48,50-33-37-55(73-2)38-34-50)76-45-51-41-53(67)42-65(51)57(68)30-17-4-3-15-27-52(66)28-16-8-19-39-62-58(69)56(64-60(71)75-44-47-23-11-6-12-24-47)29-18-20-40-63-59(70)74-43-46-21-9-5-10-22-46;1-54-43-27-23-38(24-28-43)47(37-18-10-6-11-19-37,39-25-29-44(55-2)30-26-39)57-35-40-32-42(51)33-49(40)45(52)22-14-4-3-12-20-41(50)21-13-7-15-31-48-46(53)56-34-36-16-8-5-9-17-36;1-54-40-25-21-35(22-26-40)45(34-15-7-5-8-16-34,36-23-27-41(55-2)28-24-36)56-33-37-31-39(51)32-49(37)43(52)20-11-4-3-9-17-38(50)18-10-6-14-30-48-44(53)42(47)19-12-13-29-46;1-45-36-22-18-31(19-23-36)39(30-13-7-5-8-14-30,32-20-24-37(46-2)25-21-32)47-29-33-27-35(43)28-41(33)38(44)17-11-4-3-9-15-34(42)16-10-6-12-26-40;1-37-29-16-12-25(13-17-29)32(24-9-5-3-6-10-24,26-14-18-30(38-2)19-15-26)39-23-27-21-28(35)22-34(27)31(36)11-7-4-8-20-33;1-14-15(2)18(13-26-20(24)17-9-5-4-6-10-17)27-21(16(14)3)25-12-8-7-11-19(22)23;1-12(14(17)18)7-5-6-10-16-15(19)20-11-13-8-3-2-4-9-13;16-11-7-2-1-6-10-15-14(17)18-12-13-8-4-3-5-9-13;1-2;;/h5-7,9-14,21-26,31-38,51,53,56,67H,3-4,8,15-20,27-30,39-45H2,1-2H3,(H,62,69)(H,63,70)(H,64,71);5-6,8-11,16-19,23-30,40,42,51H,3-4,7,12-15,20-22,31-35H2,1-2H3,(H,48,53);5,7-8,15-16,21-28,37,39,42,51H,3-4,6,9-14,17-20,29-33,46-47H2,1-2H3,(H,48,53);5,7-8,13-14,18-25,33,35,43H,3-4,6,9-12,15-17,26-29,40H2,1-2H3;3,5-6,9-10,12-19,27-28,35H,4,7-8,11,20-23,33H2,1-2H3;4-6,9-10,14-16,18,21H,7-8,11-13H2,1-3H3,(H,22,23);2-4,8-9,12H,5-7,10-11H2,1H3,(H,16,19)(H,17,18);3-5,8-9,16H,1-2,6-7,10-12H2,(H,15,17);1H3;2*1H2/t51-,53+,56-;40-,42+;37-,39+,42-;33-,35+;27-,28+;;;;;;/m00000....../s1/i;;;;;;;;1D;;
InChIKeyYUBKJSCRPMLLFH-ZGCSPJNGSA-N
MW4783.18 g/mol
LogP45.06
Rot. Bonds139

About 6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;13-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]tridecane-1,8-dione;5-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoic acid;benzyl N-[(2S)-1-[[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate;benzyl N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]carbamate;benzyl N-(6-hydroxyhexyl)carbamate;deuterio(fluoro)methane;(2S)-2,6-diamino-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]hexanamide;2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;sulfane

6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;13-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]tridecane-1,8-dione;5-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoic acid;benzyl N-[(2S)-1-[[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate;benzyl N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]carbamate;benzyl N-(6-hydroxyhexyl)carbamate;deuterio(fluoro)methane;(2S)-2,6-diamino-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]hexanamide;2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;sulfane (PubChem CID 162015615) has the molecular formula C275H369FN16O50S2 and a molecular weight of 4783.18 g/mol. Its IUPAC name is 6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;13-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]tridecane-1,8-dione;5-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoic acid;benzyl N-[(2S)-1-[[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate;benzyl N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]carbamate;benzyl N-(6-hydroxyhexyl)carbamate;deuterio(fluoro)methane;(2S)-2,6-diamino-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]hexanamide;2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;sulfane.

Molecular Properties

Compound Name6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;13-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]tridecane-1,8-dione;5-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoic acid;benzyl N-[(2S)-1-[[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate;benzyl N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]carbamate;benzyl N-(6-hydroxyhexyl)carbamate;deuterio(fluoro)methane;(2S)-2,6-diamino-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]hexanamide;2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;sulfane
PubChem CID162015615
Molecular FormulaC275H369FN16O50S2
Molecular Weight4783.18 g/mol
Exact Mass4779.63
IUPAC Name6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;13-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]tridecane-1,8-dione;5-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoic acid;benzyl N-[(2S)-1-[[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate;benzyl N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]carbamate;benzyl N-(6-hydroxyhexyl)carbamate;deuterio(fluoro)methane;(2S)-2,6-diamino-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]hexanamide;2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;sulfane
SMILESCC(CCCCNC(=O)OCc1ccccc1)C(=O)O.CC1C(COC(=O)c2ccccc2)OC(OCCCCC(=O)O)C(C)C1C.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCCC(=O)CCCCCN)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCCC(=O)CCCCCNC(=O)OCc2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCCC(=O)CCCCCNC(=O)[C@@H](N)CCCCN)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCCC(=O)CCCCCNC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCN)(c2ccccc2)c2ccc(OC)cc2)cc1.O=C(NCCCCCCO)OCc1ccccc1.S.S.[2H]CF
InChIInChI=1S/C61H76N4O11.C47H58N2O8.C45H64N4O7.C39H52N2O6.C32H40N2O5.C21H30O6.C15H21NO4.C14H21NO3.CH3F.2H2S/c1-72-54-35-31-49(32-36-54)61(48-25-13-7-14-26-48,50-33-37-55(73-2)38-34-50)76-45-51-41-53(67)42-65(51)57(68)30-17-4-3-15-27-52(66)28-16-8-19-39-62-58(69)56(64-60(71)75-44-47-23-11-6-12-24-47)29-18-20-40-63-59(70)74-43-46-21-9-5-10-22-46;1-54-43-27-23-38(24-28-43)47(37-18-10-6-11-19-37,39-25-29-44(55-2)30-26-39)57-35-40-32-42(51)33-49(40)45(52)22-14-4-3-12-20-41(50)21-13-7-15-31-48-46(53)56-34-36-16-8-5-9-17-36;1-54-40-25-21-35(22-26-40)45(34-15-7-5-8-16-34,36-23-27-41(55-2)28-24-36)56-33-37-31-39(51)32-49(37)43(52)20-11-4-3-9-17-38(50)18-10-6-14-30-48-44(53)42(47)19-12-13-29-46;1-45-36-22-18-31(19-23-36)39(30-13-7-5-8-14-30,32-20-24-37(46-2)25-21-32)47-29-33-27-35(43)28-41(33)38(44)17-11-4-3-9-15-34(42)16-10-6-12-26-40;1-37-29-16-12-25(13-17-29)32(24-9-5-3-6-10-24,26-14-18-30(38-2)19-15-26)39-23-27-21-28(35)22-34(27)31(36)11-7-4-8-20-33;1-14-15(2)18(13-26-20(24)17-9-5-4-6-10-17)27-21(16(14)3)25-12-8-7-11-19(22)23;1-12(14(17)18)7-5-6-10-16-15(19)20-11-13-8-3-2-4-9-13;16-11-7-2-1-6-10-15-14(17)18-12-13-8-4-3-5-9-13;1-2;;/h5-7,9-14,21-26,31-38,51,53,56,67H,3-4,8,15-20,27-30,39-45H2,1-2H3,(H,62,69)(H,63,70)(H,64,71);5-6,8-11,16-19,23-30,40,42,51H,3-4,7,12-15,20-22,31-35H2,1-2H3,(H,48,53);5,7-8,15-16,21-28,37,39,42,51H,3-4,6,9-14,17-20,29-33,46-47H2,1-2H3,(H,48,53);5,7-8,13-14,18-25,33,35,43H,3-4,6,9-12,15-17,26-29,40H2,1-2H3;3,5-6,9-10,12-19,27-28,35H,4,7-8,11,20-23,33H2,1-2H3;4-6,9-10,14-16,18,21H,7-8,11-13H2,1-3H3,(H,22,23);2-4,8-9,12H,5-7,10-11H2,1H3,(H,16,19)(H,17,18);3-5,8-9,16H,1-2,6-7,10-12H2,(H,15,17);1H3;2*1H2/t51-,53+,56-;40-,42+;37-,39+,42-;33-,35+;27-,28+;;;;;;/m00000....../s1/i;;;;;;;;1D;;
InChIKeyYUBKJSCRPMLLFH-ZGCSPJNGSA-N
XLogP45.06
TPSA902.95 Ų
H-Bond Donors19
H-Bond Acceptors52
Rotatable Bonds139
Heavy Atoms344
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004783.18
LogP ≤ 545.06
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1052

Analyze 6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;13-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]tridecane-1,8-dione;5-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoic acid;benzyl N-[(2S)-1-[[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate;benzyl N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]carbamate;benzyl N-(6-hydroxyhexyl)carbamate;deuterio(fluoro)methane;(2S)-2,6-diamino-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]hexanamide;2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;sulfane with MolForge

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Related Compounds

6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;5-[(2S,4S,5S)-6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoic acid;benzyl 5-hydroxypentanoate;[(3S,4S,6S)-6-[12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5,12-dioxododecoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[(3S,4S,6S)-3,4,5-trimethyl-6-(5-oxo-5-phenylmethoxypentoxy)oxan-2-yl]methyl benzoate;trimethylsilyl trifluoromethanesulfonate;[(3S,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate
CID 159420707
(2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2,6-bis[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide
CID 157486405
5-(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoic acid;(2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2-[5-(5-ethyl-2,3,4-trimethylcyclohexyl)oxypentanoylamino]-6-[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide;(2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2,6-bis[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;(2S)-2,6-diamino-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]hexanamide
CID 158975736
9-[3-acetyloxy-4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-[[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxymethyl]-5-methyloxan-2-yl]oxynonanoic acid;[6-[[5-acetyloxy-4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-9,16-dioxohexadecoxy]-3-methyloxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[[5-acetyloxy-4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-9,16-dioxohexadecoxy]-3-methyloxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one
CID 161209637
(2S)-2,6-diamino-N-[(5S)-6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-(2,6-diaminohexanoylamino)-6-oxohexyl]hexanamide
CID 118248988
[6-[2-(benzoyloxymethyl)-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2,4-dimethylpentan-3-yl(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9,16-dioxohexadecoxy]-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl benzoate
CID 160740828
(2R)-2,6-diamino-N-[(2S,9S)-9,13-diamino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-1,8-dioxotridecan-2-yl]hexanamide
CID 58079717
[6-[13-[2-[[13-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-[[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-15-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4,15-dioxopentadecoxy]-5,11-dioxotridecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;14,14-bis[[13-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoic acid;(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-ol
CID 159900210
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
[4-[3-[8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-methylheptyl] 8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoate;9-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]nonane-1,8-dione;N-[9-[(2R,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2,9-dioxononyl]-4-oxohexanamide
CID 158085698
[3-acetyloxy-6-[9-[[7-[3-[5-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-4-[3-[3-[5-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropyl]-4-amino-7-oxoheptanoyl]amino]-5-oxononoxy]-4,5-dimethyloxan-2-yl]methyl acetate;[3-acetyloxy-6-[9-[[4,4-bis[3-[3-[5-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropyl]-9-[(2R,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,9-dioxononanoyl]amino]-5-oxononoxy]-4,5-dimethyloxan-2-yl]methyl acetate;benzyl propanoate;4-[(2R,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutanoic acid;carbon dioxide;methane
CID 159890090
[6-[[5-acetyloxy-4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-9,16-dioxohexadecoxy]-3-methyloxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate
CID 158374445

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;13-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]tridecane-1,8-dione;5-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoic acid;benzyl N-[(2S)-1-[[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate;benzyl N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]carbamate;benzyl N-(6-hydroxyhexyl)carbamate;deuterio(fluoro)methane;(2S)-2,6-diamino-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]hexanamide;2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;sulfane?
The IUPAC name of 6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;13-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]tridecane-1,8-dione;5-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoic acid;benzyl N-[(2S)-1-[[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate;benzyl N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]carbamate;benzyl N-(6-hydroxyhexyl)carbamate;deuterio(fluoro)methane;(2S)-2,6-diamino-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]hexanamide;2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;sulfane (CID 162015615) is 6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;13-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]tridecane-1,8-dione;5-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoic acid;benzyl N-[(2S)-1-[[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate;benzyl N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]carbamate;benzyl N-(6-hydroxyhexyl)carbamate;deuterio(fluoro)methane;(2S)-2,6-diamino-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]hexanamide;2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;sulfane.
What is the SMILES notation for 6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;13-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]tridecane-1,8-dione;5-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoic acid;benzyl N-[(2S)-1-[[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate;benzyl N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]carbamate;benzyl N-(6-hydroxyhexyl)carbamate;deuterio(fluoro)methane;(2S)-2,6-diamino-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]hexanamide;2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;sulfane?
The canonical SMILES for 6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;13-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]tridecane-1,8-dione;5-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoic acid;benzyl N-[(2S)-1-[[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate;benzyl N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]carbamate;benzyl N-(6-hydroxyhexyl)carbamate;deuterio(fluoro)methane;(2S)-2,6-diamino-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]hexanamide;2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;sulfane is CC(CCCCNC(=O)OCc1ccccc1)C(=O)O.CC1C(COC(=O)c2ccccc2)OC(OCCCCC(=O)O)C(C)C1C.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCCC(=O)CCCCCN)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCCC(=O)CCCCCNC(=O)OCc2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCCC(=O)CCCCCNC(=O)[C@@H](N)CCCCN)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCCC(=O)CCCCCNC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCN)(c2ccccc2)c2ccc(OC)cc2)cc1.O=C(NCCCCCCO)OCc1ccccc1.S.S.[2H]CF.
What is the InChIKey of 6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;13-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]tridecane-1,8-dione;5-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoic acid;benzyl N-[(2S)-1-[[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate;benzyl N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]carbamate;benzyl N-(6-hydroxyhexyl)carbamate;deuterio(fluoro)methane;(2S)-2,6-diamino-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]hexanamide;2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;sulfane?
The InChIKey is YUBKJSCRPMLLFH-ZGCSPJNGSA-N. The full InChI is InChI=1S/C61H76N4O11.C47H58N2O8.C45H64N4O7.C39H52N2O6.C32H40N2O5.C21H30O6.C15H21NO4.C14H21NO3.CH3F.2H2S/c1-72-54-35-31-49(32-36-54)61(48-25-13-7-14-26-48,50-33-37-55(73-2)38-34-50)76-45-51-41-53(67)42-65(51)57(68)30-17-4-3-15-27-52(66)28-16-8-19-39-62-58(69)56(64-60(71)75-44-47-23-11-6-12-24-47)29-18-20-40-63-59(70)74-43-46-21-9-5-10-22-46;1-54-43-27-23-38(24-28-43)47(37-18-10-6-11-19-37,39-25-29-44(55-2)30-26-39)57-35-40-32-42(51)33-49(40)45(52)22-14-4-3-12-20-41(50)21-13-7-15-31-48-46(53)56-34-36-16-8-5-9-17-36;1-54-40-25-21-35(22-26-40)45(34-15-7-5-8-16-34,36-23-27-41(55-2)28-24-36)56-33-37-31-39(51)32-49(37)43(52)20-11-4-3-9-17-38(50)18-10-6-14-30-48-44(53)42(47)19-12-13-29-46;1-45-36-22-18-31(19-23-36)39(30-13-7-5-8-14-30,32-20-24-37(46-2)25-21-32)47-29-33-27-35(43)28-41(33)38(44)17-11-4-3-9-15-34(42)16-10-6-12-26-40;1-37-29-16-12-25(13-17-29)32(24-9-5-3-6-10-24,26-14-18-30(38-2)19-15-26)39-23-27-21-28(35)22-34(27)31(36)11-7-4-8-20-33;1-14-15(2)18(13-26-20(24)17-9-5-4-6-10-17)27-21(16(14)3)25-12-8-7-11-19(22)23;1-12(14(17)18)7-5-6-10-16-15(19)20-11-13-8-3-2-4-9-13;16-11-7-2-1-6-10-15-14(17)18-12-13-8-4-3-5-9-13;1-2;;/h5-7,9-14,21-26,31-38,51,53,56,67H,3-4,8,15-20,27-30,39-45H2,1-2H3,(H,62,69)(H,63,70)(H,64,71);5-6,8-11,16-19,23-30,40,42,51H,3-4,7,12-15,20-22,31-35H2,1-2H3,(H,48,53);5,7-8,15-16,21-28,37,39,42,51H,3-4,6,9-14,17-20,29-33,46-47H2,1-2H3,(H,48,53);5,7-8,13-14,18-25,33,35,43H,3-4,6,9-12,15-17,26-29,40H2,1-2H3;3,5-6,9-10,12-19,27-28,35H,4,7-8,11,20-23,33H2,1-2H3;4-6,9-10,14-16,18,21H,7-8,11-13H2,1-3H3,(H,22,23);2-4,8-9,12H,5-7,10-11H2,1H3,(H,16,19)(H,17,18);3-5,8-9,16H,1-2,6-7,10-12H2,(H,15,17);1H3;2*1H2/t51-,53+,56-;40-,42+;37-,39+,42-;33-,35+;27-,28+;;;;;;/m00000....../s1/i;;;;;;;;1D;;.
What are the key properties of 6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;13-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]tridecane-1,8-dione;5-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoic acid;benzyl N-[(2S)-1-[[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate;benzyl N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]carbamate;benzyl N-(6-hydroxyhexyl)carbamate;deuterio(fluoro)methane;(2S)-2,6-diamino-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]hexanamide;2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;sulfane?
6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;13-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]tridecane-1,8-dione;5-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoic acid;benzyl N-[(2S)-1-[[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate;benzyl N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]carbamate;benzyl N-(6-hydroxyhexyl)carbamate;deuterio(fluoro)methane;(2S)-2,6-diamino-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]hexanamide;2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;sulfane has a molecular weight of 4783.18 g/mol, XLogP of 45.06, 139 rotatable bonds, 19 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;13-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]tridecane-1,8-dione;5-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoic acid;benzyl N-[(2S)-1-[[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate;benzyl N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]carbamate;benzyl N-(6-hydroxyhexyl)carbamate;deuterio(fluoro)methane;(2S)-2,6-diamino-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]hexanamide;2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;sulfane is sourced from PubChem (CID 162015615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).