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;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;deuterio(fluoro)methane;methane;2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;6-(phenylmethoxycarbonylamino)hexanoic acid;sulfane

C210H275FN12O38S — CID 158826316

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;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;deuterio(fluoro)methane;methane;2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;6-(phenylmethoxycarbonylamino)hexanoic acid;sulfane
SMILESC.CC(CCCCNC(=O)OCc1ccccc1)C(=O)O.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](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(O)CCCCCNC(=O)OCc1ccccc1.S.[2H]CF
InChIInChI=1S/C61H76N4O11.C47H58N2O8.C39H52N2O6.C32H40N2O5.C15H21NO4.C14H19NO4.CH3F.CH4.H2S/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;1-45-36-22-18-31(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;1-12(14(17)18)7-5-6-10-16-15(19)20-11-13-8-3-2-4-9-13;16-13(17)9-5-2-6-10-15-14(18)19-11-12-7-3-1-4-8-12;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);5,7-8,13-14,18-25,33,35,43H,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;2-4,8-9,12H,5-7,10-11H2,1H3,(H,16,19)(H,17,18);1,3-4,7-8H,2,5-6,9-11H2,(H,15,18)(H,16,17);1H3;1H4;1H2/t51-,53+,56-;40-,42+;33-,35+;27-,28+;;;;;/m0000...../s1/i;;;;;;1D;;
InChIKeyIWMPWPROCAGYCQ-FCFTZWCTSA-N
MW3627.63 g/mol
LogP35.92
Rot. Bonds104

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;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;deuterio(fluoro)methane;methane;2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;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;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;deuterio(fluoro)methane;methane;2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;6-(phenylmethoxycarbonylamino)hexanoic acid;sulfane (PubChem CID 158826316) has the molecular formula C210H275FN12O38S and a molecular weight of 3627.63 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;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;deuterio(fluoro)methane;methane;2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;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;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;deuterio(fluoro)methane;methane;2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;6-(phenylmethoxycarbonylamino)hexanoic acid;sulfane
PubChem CID158826316
Molecular FormulaC210H275FN12O38S
Molecular Weight3627.63 g/mol
Exact Mass3624.97
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;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;deuterio(fluoro)methane;methane;2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;6-(phenylmethoxycarbonylamino)hexanoic acid;sulfane
SMILESC.CC(CCCCNC(=O)OCc1ccccc1)C(=O)O.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](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(O)CCCCCNC(=O)OCc1ccccc1.S.[2H]CF
InChIInChI=1S/C61H76N4O11.C47H58N2O8.C39H52N2O6.C32H40N2O5.C15H21NO4.C14H19NO4.CH3F.CH4.H2S/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;1-45-36-22-18-31(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;1-12(14(17)18)7-5-6-10-16-15(19)20-11-13-8-3-2-4-9-13;16-13(17)9-5-2-6-10-15-14(18)19-11-12-7-3-1-4-8-12;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);5,7-8,13-14,18-25,33,35,43H,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;2-4,8-9,12H,5-7,10-11H2,1H3,(H,16,19)(H,17,18);1,3-4,7-8H,2,5-6,9-11H2,(H,15,18)(H,16,17);1H3;1H4;1H2/t51-,53+,56-;40-,42+;33-,35+;27-,28+;;;;;/m0000...../s1/i;;;;;;1D;;
InChIKeyIWMPWPROCAGYCQ-FCFTZWCTSA-N
XLogP35.92
TPSA671.52 Ų
H-Bond Donors14
H-Bond Acceptors38
Rotatable Bonds104
Heavy Atoms262
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003627.63
LogP ≤ 535.92
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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;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;deuterio(fluoro)methane;methane;2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;6-(phenylmethoxycarbonylamino)hexanoic acid;sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]-3-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]amino]propyl]amino]propanamide;tert-butyl N-butyl-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-(3-oxobutyl)amino]propyl]amino]butyl]carbamate;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;oxolane-2,5-dione
CID 123333548
1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2,2,2-trifluoroethanone;(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-ol;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N,N-diethylethanamine;ethyl 2,2,2-trifluoroacetate;(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-ol;methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;2,2,2-trifluoro-1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone;dihydrochloride
CID 157078144
CID 157371641
CID 157371641
4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(7,7,7-trifluoro-6-oxoheptoxy)carbonylpyrrolidin-3-yl]oxy-4-oxobutanoic acid;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;methanamine;pentyl (2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethylpyrrolidine-1-carboxylate;pentyl (2R,4R)-2-ethyl-4-hydroxypyrrolidine-1-carboxylate;(7,7,7-trifluoro-6-oxoheptyl) (2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[4-(methylamino)-4-oxobutanoyl]oxypyrrolidine-1-carboxylate
CID 158150710
CID 159128892
CID 159128892
CID 159139248
CID 159139248
CID 159643636
CID 159643636
6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9,9,9-trifluorononane-1,8-dione;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-9,9,9-trifluorononane-1,8-dione
CID 159838755
CID 160786627
CID 160786627
6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;benzyl N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]carbamate;benzyl N-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]carbamate;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9,9,9-trifluorononane-1,8-dione;1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-9,9,9-trifluorononane-1,8-dione;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(9,9,9-trifluoro-8-oxononanoyl)pyrrolidin-3-yl] 4-oxopentanoate;methyl (2S,4R)-4-hydroxy-1-[6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylate;methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
CID 167539785
1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-9,9,9-trifluorononane-1,8-dione;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(9,9,9-trifluoro-8-oxononanoyl)pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(9,9,9-trifluoro-8-oxononanoyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid;methanamine;methane;oxolane-2,5-dione
CID 167600632
CID 167691152
CID 167691152

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;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;deuterio(fluoro)methane;methane;2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;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;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;deuterio(fluoro)methane;methane;2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;6-(phenylmethoxycarbonylamino)hexanoic acid;sulfane (CID 158826316) 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;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;deuterio(fluoro)methane;methane;2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;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;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;deuterio(fluoro)methane;methane;2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;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;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;deuterio(fluoro)methane;methane;2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;6-(phenylmethoxycarbonylamino)hexanoic acid;sulfane is C.CC(CCCCNC(=O)OCc1ccccc1)C(=O)O.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](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(O)CCCCCNC(=O)OCc1ccccc1.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;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;deuterio(fluoro)methane;methane;2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;6-(phenylmethoxycarbonylamino)hexanoic acid;sulfane?
The InChIKey is IWMPWPROCAGYCQ-FCFTZWCTSA-N. The full InChI is InChI=1S/C61H76N4O11.C47H58N2O8.C39H52N2O6.C32H40N2O5.C15H21NO4.C14H19NO4.CH3F.CH4.H2S/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;1-45-36-22-18-31(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;1-12(14(17)18)7-5-6-10-16-15(19)20-11-13-8-3-2-4-9-13;16-13(17)9-5-2-6-10-15-14(18)19-11-12-7-3-1-4-8-12;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);5,7-8,13-14,18-25,33,35,43H,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;2-4,8-9,12H,5-7,10-11H2,1H3,(H,16,19)(H,17,18);1,3-4,7-8H,2,5-6,9-11H2,(H,15,18)(H,16,17);1H3;1H4;1H2/t51-,53+,56-;40-,42+;33-,35+;27-,28+;;;;;/m0000...../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;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;deuterio(fluoro)methane;methane;2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;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;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;deuterio(fluoro)methane;methane;2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;6-(phenylmethoxycarbonylamino)hexanoic acid;sulfane has a molecular weight of 3627.63 g/mol, XLogP of 35.92, 104 rotatable bonds, 14 hydrogen bond donors, and 38 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;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;deuterio(fluoro)methane;methane;2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;6-(phenylmethoxycarbonylamino)hexanoic acid;sulfane is sourced from PubChem (CID 158826316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).