sodium;bis(6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one);bis(N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]acetamide);4-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoic acid;methane;methanolate;4-methoxy-4-oxobutanoic acid;methyl 4-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoate;molecular hydrogen

C217H291N12NaO43 — CID 157119404

IUPACsodium;bis(6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one);bis(N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]acetamide);4-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoic acid;methane;methanolate;4-methoxy-4-oxobutanoic acid;methyl 4-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoate;molecular hydrogen
SMILESC.C.C.C.C.C.COC(=O)CCC(=O)NCCCCCC(=O)N1C[C@H](O)C[C@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.COC(=O)CCC(=O)O.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCN)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCN)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCNC(=O)CCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCNC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCNC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.C[O-].[H][H].[Na+]
InChIInChI=1S/C37H46N2O8.C36H44N2O8.2C34H42N2O6.2C32H40N2O5.C5H8O4.CH3O.6CH4.Na.H2/c1-44-32-17-13-28(14-18-32)37(27-10-6-4-7-11-27,29-15-19-33(45-2)20-16-29)47-26-30-24-31(40)25-39(30)35(42)12-8-5-9-23-38-34(41)21-22-36(43)46-3;1-44-31-16-12-27(13-17-31)36(26-9-5-3-6-10-26,28-14-18-32(45-2)19-15-28)46-25-29-23-30(39)24-38(29)34(41)11-7-4-8-22-37-33(40)20-21-35(42)43;2*1-25(37)35-21-9-5-8-12-33(39)36-23-30(38)22-29(36)24-42-34(26-10-6-4-7-11-26,27-13-17-31(40-2)18-14-27)28-15-19-32(41-3)20-16-28;2*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;1-9-5(8)3-2-4(6)7;1-2;;;;;;;;/h4,6-7,10-11,13-20,30-31,40H,5,8-9,12,21-26H2,1-3H3,(H,38,41);3,5-6,9-10,12-19,29-30,39H,4,7-8,11,20-25H2,1-2H3,(H,37,40)(H,42,43);2*4,6-7,10-11,13-20,29-30,38H,5,8-9,12,21-24H2,1-3H3,(H,35,37);2*3,5-6,9-10,12-19,27-28,35H,4,7-8,11,20-23,33H2,1-2H3;2-3H2,1H3,(H,6,7);1H3;6*1H4;;1H/q;;;;;;;-1;;;;;;;+1;/t30-,31+;3*29-,30+;2*27-,28+;;;;;;;;;;/m000000........../s1
InChIKeyAHUFRCZHSDLWEB-XKPGBKBESA-N
MW3778.75 g/mol
LogP27.51
Rot. Bonds91

About sodium;bis(6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one);bis(N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]acetamide);4-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoic acid;methane;methanolate;4-methoxy-4-oxobutanoic acid;methyl 4-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoate;molecular hydrogen

sodium;bis(6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one);bis(N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]acetamide);4-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoic acid;methane;methanolate;4-methoxy-4-oxobutanoic acid;methyl 4-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoate;molecular hydrogen (PubChem CID 157119404) has the molecular formula C217H291N12NaO43 and a molecular weight of 3778.75 g/mol. Its IUPAC name is sodium;bis(6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one);bis(N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]acetamide);4-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoic acid;methane;methanolate;4-methoxy-4-oxobutanoic acid;methyl 4-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoate;molecular hydrogen.

Molecular Properties

Compound Namesodium;bis(6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one);bis(N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]acetamide);4-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoic acid;methane;methanolate;4-methoxy-4-oxobutanoic acid;methyl 4-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoate;molecular hydrogen
PubChem CID157119404
Molecular FormulaC217H291N12NaO43
Molecular Weight3778.75 g/mol
Exact Mass3776.09
IUPAC Namesodium;bis(6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one);bis(N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]acetamide);4-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoic acid;methane;methanolate;4-methoxy-4-oxobutanoic acid;methyl 4-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoate;molecular hydrogen
SMILESC.C.C.C.C.C.COC(=O)CCC(=O)NCCCCCC(=O)N1C[C@H](O)C[C@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.COC(=O)CCC(=O)O.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCN)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCN)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCNC(=O)CCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCNC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCNC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.C[O-].[H][H].[Na+]
InChIInChI=1S/C37H46N2O8.C36H44N2O8.2C34H42N2O6.2C32H40N2O5.C5H8O4.CH3O.6CH4.Na.H2/c1-44-32-17-13-28(14-18-32)37(27-10-6-4-7-11-27,29-15-19-33(45-2)20-16-29)47-26-30-24-31(40)25-39(30)35(42)12-8-5-9-23-38-34(41)21-22-36(43)46-3;1-44-31-16-12-27(13-17-31)36(26-9-5-3-6-10-26,28-14-18-32(45-2)19-15-28)46-25-29-23-30(39)24-38(29)34(41)11-7-4-8-22-37-33(40)20-21-35(42)43;2*1-25(37)35-21-9-5-8-12-33(39)36-23-30(38)22-29(36)24-42-34(26-10-6-4-7-11-26,27-13-17-31(40-2)18-14-27)28-15-19-32(41-3)20-16-28;2*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;1-9-5(8)3-2-4(6)7;1-2;;;;;;;;/h4,6-7,10-11,13-20,30-31,40H,5,8-9,12,21-26H2,1-3H3,(H,38,41);3,5-6,9-10,12-19,29-30,39H,4,7-8,11,20-25H2,1-2H3,(H,37,40)(H,42,43);2*4,6-7,10-11,13-20,29-30,38H,5,8-9,12,21-24H2,1-3H3,(H,35,37);2*3,5-6,9-10,12-19,27-28,35H,4,7-8,11,20-23,33H2,1-2H3;2-3H2,1H3,(H,6,7);1H3;6*1H4;;1H/q;;;;;;;-1;;;;;;;+1;/t30-,31+;3*29-,30+;2*27-,28+;;;;;;;;;;/m000000........../s1
InChIKeyAHUFRCZHSDLWEB-XKPGBKBESA-N
XLogP27.51
TPSA728.08 Ų
H-Bond Donors14
H-Bond Acceptors43
Rotatable Bonds91
Heavy Atoms273
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003778.75
LogP ≤ 527.51
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1043

Analyze sodium;bis(6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one);bis(N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]acetamide);4-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoic acid;methane;methanolate;4-methoxy-4-oxobutanoic acid;methyl 4-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoate;molecular hydrogen 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;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
3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;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 167666173

Frequently Asked Questions

What is the IUPAC name of sodium;bis(6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one);bis(N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]acetamide);4-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoic acid;methane;methanolate;4-methoxy-4-oxobutanoic acid;methyl 4-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoate;molecular hydrogen?
The IUPAC name of sodium;bis(6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one);bis(N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]acetamide);4-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoic acid;methane;methanolate;4-methoxy-4-oxobutanoic acid;methyl 4-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoate;molecular hydrogen (CID 157119404) is sodium;bis(6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one);bis(N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]acetamide);4-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoic acid;methane;methanolate;4-methoxy-4-oxobutanoic acid;methyl 4-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoate;molecular hydrogen.
What is the SMILES notation for sodium;bis(6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one);bis(N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]acetamide);4-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoic acid;methane;methanolate;4-methoxy-4-oxobutanoic acid;methyl 4-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoate;molecular hydrogen?
The canonical SMILES for sodium;bis(6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one);bis(N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]acetamide);4-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoic acid;methane;methanolate;4-methoxy-4-oxobutanoic acid;methyl 4-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoate;molecular hydrogen is C.C.C.C.C.C.COC(=O)CCC(=O)NCCCCCC(=O)N1C[C@H](O)C[C@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.COC(=O)CCC(=O)O.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCN)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCN)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCNC(=O)CCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCNC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCNC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.C[O-].[H][H].[Na+].
What is the InChIKey of sodium;bis(6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one);bis(N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]acetamide);4-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoic acid;methane;methanolate;4-methoxy-4-oxobutanoic acid;methyl 4-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoate;molecular hydrogen?
The InChIKey is AHUFRCZHSDLWEB-XKPGBKBESA-N. The full InChI is InChI=1S/C37H46N2O8.C36H44N2O8.2C34H42N2O6.2C32H40N2O5.C5H8O4.CH3O.6CH4.Na.H2/c1-44-32-17-13-28(14-18-32)37(27-10-6-4-7-11-27,29-15-19-33(45-2)20-16-29)47-26-30-24-31(40)25-39(30)35(42)12-8-5-9-23-38-34(41)21-22-36(43)46-3;1-44-31-16-12-27(13-17-31)36(26-9-5-3-6-10-26,28-14-18-32(45-2)19-15-28)46-25-29-23-30(39)24-38(29)34(41)11-7-4-8-22-37-33(40)20-21-35(42)43;2*1-25(37)35-21-9-5-8-12-33(39)36-23-30(38)22-29(36)24-42-34(26-10-6-4-7-11-26,27-13-17-31(40-2)18-14-27)28-15-19-32(41-3)20-16-28;2*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;1-9-5(8)3-2-4(6)7;1-2;;;;;;;;/h4,6-7,10-11,13-20,30-31,40H,5,8-9,12,21-26H2,1-3H3,(H,38,41);3,5-6,9-10,12-19,29-30,39H,4,7-8,11,20-25H2,1-2H3,(H,37,40)(H,42,43);2*4,6-7,10-11,13-20,29-30,38H,5,8-9,12,21-24H2,1-3H3,(H,35,37);2*3,5-6,9-10,12-19,27-28,35H,4,7-8,11,20-23,33H2,1-2H3;2-3H2,1H3,(H,6,7);1H3;6*1H4;;1H/q;;;;;;;-1;;;;;;;+1;/t30-,31+;3*29-,30+;2*27-,28+;;;;;;;;;;/m000000........../s1.
What are the key properties of sodium;bis(6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one);bis(N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]acetamide);4-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoic acid;methane;methanolate;4-methoxy-4-oxobutanoic acid;methyl 4-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoate;molecular hydrogen?
sodium;bis(6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one);bis(N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]acetamide);4-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoic acid;methane;methanolate;4-methoxy-4-oxobutanoic acid;methyl 4-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoate;molecular hydrogen has a molecular weight of 3778.75 g/mol, XLogP of 27.51, 91 rotatable bonds, 14 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bis(6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one);bis(N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]acetamide);4-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoic acid;methane;methanolate;4-methoxy-4-oxobutanoic acid;methyl 4-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoate;molecular hydrogen is sourced from PubChem (CID 157119404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).