3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;(8S,9R,10R,11R)-2-[[3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-8,9,10,11-tetrahydroxy-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]tridecanamide

C130H242N22O58 — CID 158926550

IUPAC3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;(8S,9R,10R,11R)-2-[[3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-8,9,10,11-tetrahydroxy-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]tridecanamide
SMILES[2H]COCC(NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CCNC(=O)CCOCC(C)(C)C)C(=O)NC(CCC(=O)CC[C@H](O)[C@@H](O)[C@H](O)C(O)CC)C(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[2H]COCC(NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CCNC(=O)CCOCC(C)(C)C)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOC.[2H]COCC(NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CCNC(=O)CCOCC(C)(C)C)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC
InChIInChI=1S/C48H91N7O21.C42H76N8O20.C40H75N7O17/c1-48(2,3)39-76-10-7-42(57)49-8-6-41(56)51-34-43(58)52-35-44(59)53-36-45(60)54-37-46(61)55-40(38-64-5)47(62)50-9-11-65-14-15-67-18-19-69-22-23-71-26-27-73-30-31-75-33-32-74-29-28-72-25-24-70-21-20-68-17-16-66-13-12-63-4;1-6-26(53)36(63)37(64)27(54)10-8-23(52)7-9-24(40(67)48-15-28(55)38(65)39(66)29(56)20-51)50-41(68)25(21-69-5)49-35(62)19-47-34(61)18-46-33(60)17-45-32(59)16-44-30(57)11-13-43-31(58)12-14-70-22-42(2,3)4;1-40(2,3)31-64-10-7-34(49)41-8-6-33(48)43-26-35(50)44-27-36(51)45-28-37(52)46-29-38(53)47-32(30-56-5)39(54)42-9-11-57-14-15-59-18-19-61-22-23-63-25-24-62-21-20-60-17-16-58-13-12-55-4/h40H,6-39H2,1-5H3,(H,49,57)(H,50,62)(H,51,56)(H,52,58)(H,53,59)(H,54,60)(H,55,61);24-29,36-39,51,53-56,63-66H,6-22H2,1-5H3,(H,43,58)(H,44,57)(H,45,59)(H,46,60)(H,47,61)(H,48,67)(H,49,62)(H,50,68);32H,6-31H2,1-5H3,(H,41,49)(H,42,54)(H,43,48)(H,44,50)(H,45,51)(H,46,52)(H,47,53)/t;24?,25?,26?,27-,28-,29+,36+,37+,38+,39+;/m.0./s1/i3*5D
InChIKeyJINBJAQHAQLGKG-NUAGPWLJSA-N
MW3044.48 g/mol
LogP-15.53
Rot. Bonds138

About 3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;(8S,9R,10R,11R)-2-[[3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-8,9,10,11-tetrahydroxy-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]tridecanamide

3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;(8S,9R,10R,11R)-2-[[3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-8,9,10,11-tetrahydroxy-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]tridecanamide (PubChem CID 158926550) has the molecular formula C130H242N22O58 and a molecular weight of 3044.48 g/mol. Its IUPAC name is 3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;(8S,9R,10R,11R)-2-[[3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-8,9,10,11-tetrahydroxy-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]tridecanamide.

Molecular Properties

Compound Name3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;(8S,9R,10R,11R)-2-[[3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-8,9,10,11-tetrahydroxy-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]tridecanamide
PubChem CID158926550
Molecular FormulaC130H242N22O58
Molecular Weight3044.48 g/mol
Exact Mass3042.69
IUPAC Name3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;(8S,9R,10R,11R)-2-[[3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-8,9,10,11-tetrahydroxy-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]tridecanamide
SMILES[2H]COCC(NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CCNC(=O)CCOCC(C)(C)C)C(=O)NC(CCC(=O)CC[C@H](O)[C@@H](O)[C@H](O)C(O)CC)C(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[2H]COCC(NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CCNC(=O)CCOCC(C)(C)C)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOC.[2H]COCC(NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CCNC(=O)CCOCC(C)(C)C)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC
InChIInChI=1S/C48H91N7O21.C42H76N8O20.C40H75N7O17/c1-48(2,3)39-76-10-7-42(57)49-8-6-41(56)51-34-43(58)52-35-44(59)53-36-45(60)54-37-46(61)55-40(38-64-5)47(62)50-9-11-65-14-15-67-18-19-69-22-23-71-26-27-73-30-31-75-33-32-74-29-28-72-25-24-70-21-20-68-17-16-66-13-12-63-4;1-6-26(53)36(63)37(64)27(54)10-8-23(52)7-9-24(40(67)48-15-28(55)38(65)39(66)29(56)20-51)50-41(68)25(21-69-5)49-35(62)19-47-34(61)18-46-33(60)17-45-32(59)16-44-30(57)11-13-43-31(58)12-14-70-22-42(2,3)4;1-40(2,3)31-64-10-7-34(49)41-8-6-33(48)43-26-35(50)44-27-36(51)45-28-37(52)46-29-38(53)47-32(30-56-5)39(54)42-9-11-57-14-15-59-18-19-61-22-23-63-25-24-62-21-20-60-17-16-58-13-12-55-4/h40H,6-39H2,1-5H3,(H,49,57)(H,50,62)(H,51,56)(H,52,58)(H,53,59)(H,54,60)(H,55,61);24-29,36-39,51,53-56,63-66H,6-22H2,1-5H3,(H,43,58)(H,44,57)(H,45,59)(H,46,60)(H,47,61)(H,48,67)(H,49,62)(H,50,68);32H,6-31H2,1-5H3,(H,41,49)(H,42,54)(H,43,48)(H,44,50)(H,45,51)(H,46,52)(H,47,53)/t;24?,25?,26?,27-,28-,29+,36+,37+,38+,39+;/m.0./s1/i3*5D
InChIKeyJINBJAQHAQLGKG-NUAGPWLJSA-N
XLogP-15.53
TPSA1079.32 Ų
H-Bond Donors31
H-Bond Acceptors58
Rotatable Bonds138
Heavy Atoms210
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003044.48
LogP ≤ 5-15.53
H-Bond Donors ≤ 531
H-Bond Acceptors ≤ 1058

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;(8S,9R,10R,11R)-2-[[3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-8,9,10,11-tetrahydroxy-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]tridecanamide with MolForge

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Launch Full Analysis

Related Compounds

2-[3-[2-(tert-butylamino)ethoxy]propanoylamino]-N,N'-bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide
CID 166658177
(2S)-2-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoylamino]-N,N'-bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide
CID 177094516
N-[2-[[3-(deuteriomethoxy)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3,3-dimethylbutanamide
CID 167627751
4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxo-5-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentahydroxyhexylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]pentanoic acid
CID 175890868
(4S)-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxo-5-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[2-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propoxy]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]pentanoic acid
CID 177094590
4-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxo-3-[[(8S,9R,10R,11R)-8,9,10,11,12-pentahydroxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]dodecan-2-yl]amino]propoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid
CID 161135945
(4S)-5-[2-[[2-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1,5-dioxo-1,5-bis[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethoxy]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoic acid
CID 175890712
(2S)-4-[[(2S)-1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[(2S)-5-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]-4-oxo-2-[[(2S,8S,9R,10R,11R)-8,9,10,11,12-pentahydroxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]dodecan-2-yl]carbamoyl]pentoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid
CID 167598345
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-N-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethyl]-N'-[2-[2-[2-[2-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]hexyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]hexanediamide
CID 175634239
(2S)-2-[[3-(2,2-dimethylpropoxy)-2,2-dimethylpropanoyl]amino]-N'-(4-formamidobutyl)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pentanediamide;ethanamine
CID 170966766
(2S)-4-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[(2S)-5-[3-(2,2-dimethylpropoxy)propanoylamino]-4-oxo-2-[[(2S,8S,9R,10R,11R)-8,9,10,11,12-pentahydroxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]dodecan-2-yl]carbamoyl]pentoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid
CID 167653228
2-[(2-hydroxyacetyl)amino]-N,N'-bis[2-(2-methoxyethoxymethylamino)-2-oxoethyl]pentanediamide
CID 167570790

Frequently Asked Questions

What is the IUPAC name of 3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;(8S,9R,10R,11R)-2-[[3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-8,9,10,11-tetrahydroxy-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]tridecanamide?
The IUPAC name of 3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;(8S,9R,10R,11R)-2-[[3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-8,9,10,11-tetrahydroxy-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]tridecanamide (CID 158926550) is 3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;(8S,9R,10R,11R)-2-[[3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-8,9,10,11-tetrahydroxy-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]tridecanamide.
What is the SMILES notation for 3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;(8S,9R,10R,11R)-2-[[3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-8,9,10,11-tetrahydroxy-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]tridecanamide?
The canonical SMILES for 3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;(8S,9R,10R,11R)-2-[[3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-8,9,10,11-tetrahydroxy-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]tridecanamide is [2H]COCC(NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CCNC(=O)CCOCC(C)(C)C)C(=O)NC(CCC(=O)CC[C@H](O)[C@@H](O)[C@H](O)C(O)CC)C(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[2H]COCC(NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CCNC(=O)CCOCC(C)(C)C)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOC.[2H]COCC(NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CCNC(=O)CCOCC(C)(C)C)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC.
What is the InChIKey of 3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;(8S,9R,10R,11R)-2-[[3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-8,9,10,11-tetrahydroxy-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]tridecanamide?
The InChIKey is JINBJAQHAQLGKG-NUAGPWLJSA-N. The full InChI is InChI=1S/C48H91N7O21.C42H76N8O20.C40H75N7O17/c1-48(2,3)39-76-10-7-42(57)49-8-6-41(56)51-34-43(58)52-35-44(59)53-36-45(60)54-37-46(61)55-40(38-64-5)47(62)50-9-11-65-14-15-67-18-19-69-22-23-71-26-27-73-30-31-75-33-32-74-29-28-72-25-24-70-21-20-68-17-16-66-13-12-63-4;1-6-26(53)36(63)37(64)27(54)10-8-23(52)7-9-24(40(67)48-15-28(55)38(65)39(66)29(56)20-51)50-41(68)25(21-69-5)49-35(62)19-47-34(61)18-46-33(60)17-45-32(59)16-44-30(57)11-13-43-31(58)12-14-70-22-42(2,3)4;1-40(2,3)31-64-10-7-34(49)41-8-6-33(48)43-26-35(50)44-27-36(51)45-28-37(52)46-29-38(53)47-32(30-56-5)39(54)42-9-11-57-14-15-59-18-19-61-22-23-63-25-24-62-21-20-60-17-16-58-13-12-55-4/h40H,6-39H2,1-5H3,(H,49,57)(H,50,62)(H,51,56)(H,52,58)(H,53,59)(H,54,60)(H,55,61);24-29,36-39,51,53-56,63-66H,6-22H2,1-5H3,(H,43,58)(H,44,57)(H,45,59)(H,46,60)(H,47,61)(H,48,67)(H,49,62)(H,50,68);32H,6-31H2,1-5H3,(H,41,49)(H,42,54)(H,43,48)(H,44,50)(H,45,51)(H,46,52)(H,47,53)/t;24?,25?,26?,27-,28-,29+,36+,37+,38+,39+;/m.0./s1/i3*5D.
What are the key properties of 3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;(8S,9R,10R,11R)-2-[[3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-8,9,10,11-tetrahydroxy-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]tridecanamide?
3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;(8S,9R,10R,11R)-2-[[3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-8,9,10,11-tetrahydroxy-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]tridecanamide has a molecular weight of 3044.48 g/mol, XLogP of -15.53, 138 rotatable bonds, 31 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide;(8S,9R,10R,11R)-2-[[3-(deuteriomethoxy)-2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-8,9,10,11-tetrahydroxy-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]tridecanamide is sourced from PubChem (CID 158926550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).