[3-(2-methoxyethylcarbamoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[5-[5-[5-[[3-(3,3-dimethylbutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonylamino]-4-[1-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidin-1-yl]ethenyl]-2-methylphenoxy]pentoxy]-2-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamate

C74H95N5O24 — CID 158963961

IUPAC[3-(2-methoxyethylcarbamoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[5-[5-[5-[[3-(3,3-dimethylbutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonylamino]-4-[1-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidin-1-yl]ethenyl]-2-methylphenoxy]pentoxy]-2-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamate
SMILESC=C1C[C@@H](C2OCCO2)N(C(=C)c2cc(C)c(OCCCCCOc3cc(NC(=O)OCc4ccc(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)c(C(=O)NCCOC)c4)c(C(=O)N4CC(=C)C[C@H]4C4OCCO4)cc3C)cc2NC(=O)OCc2ccc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(C(=O)CC(C)(C)C)c2)C1
InChIInChI=1S/C74H95N5O24/c1-40-25-53(68-94-21-22-95-68)78(34-40)44(5)47-27-42(3)60(31-51(47)76-72(89)100-36-45-13-15-58(49(29-45)55(80)33-74(6,7)8)102-70-64(85)62(83)56(81)38-98-70)92-18-11-10-12-19-93-61-32-52(48(28-43(61)4)67(88)79-35-41(2)26-54(79)69-96-23-24-97-69)77-73(90)101-37-46-14-16-59(50(30-46)66(87)75-17-20-91-9)103-71-65(86)63(84)57(82)39-99-71/h13-16,27-32,53-54,56-57,62-65,68-71,81-86H,1-2,5,10-12,17-26,33-39H2,3-4,6-9H3,(H,75,87)(H,76,89)(H,77,90)/t53-,54-,56+,57+,62-,63-,64+,65+,70-,71-/m0/s1
InChIKeyCTFCNMNIVKAMQH-GVARDAAVSA-N
MW1438.58 g/mol
LogP6.18
Rot. Bonds29

About [3-(2-methoxyethylcarbamoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[5-[5-[5-[[3-(3,3-dimethylbutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonylamino]-4-[1-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidin-1-yl]ethenyl]-2-methylphenoxy]pentoxy]-2-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamate

[3-(2-methoxyethylcarbamoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[5-[5-[5-[[3-(3,3-dimethylbutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonylamino]-4-[1-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidin-1-yl]ethenyl]-2-methylphenoxy]pentoxy]-2-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamate (PubChem CID 158963961) has the molecular formula C74H95N5O24 and a molecular weight of 1438.58 g/mol. Its IUPAC name is [3-(2-methoxyethylcarbamoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[5-[5-[5-[[3-(3,3-dimethylbutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonylamino]-4-[1-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidin-1-yl]ethenyl]-2-methylphenoxy]pentoxy]-2-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamate.

Molecular Properties

Compound Name[3-(2-methoxyethylcarbamoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[5-[5-[5-[[3-(3,3-dimethylbutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonylamino]-4-[1-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidin-1-yl]ethenyl]-2-methylphenoxy]pentoxy]-2-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamate
PubChem CID158963961
Molecular FormulaC74H95N5O24
Molecular Weight1438.58 g/mol
Exact Mass1437.64
IUPAC Name[3-(2-methoxyethylcarbamoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[5-[5-[5-[[3-(3,3-dimethylbutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonylamino]-4-[1-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidin-1-yl]ethenyl]-2-methylphenoxy]pentoxy]-2-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamate
SMILESC=C1C[C@@H](C2OCCO2)N(C(=C)c2cc(C)c(OCCCCCOc3cc(NC(=O)OCc4ccc(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)c(C(=O)NCCOC)c4)c(C(=O)N4CC(=C)C[C@H]4C4OCCO4)cc3C)cc2NC(=O)OCc2ccc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(C(=O)CC(C)(C)C)c2)C1
InChIInChI=1S/C74H95N5O24/c1-40-25-53(68-94-21-22-95-68)78(34-40)44(5)47-27-42(3)60(31-51(47)76-72(89)100-36-45-13-15-58(49(29-45)55(80)33-74(6,7)8)102-70-64(85)62(83)56(81)38-98-70)92-18-11-10-12-19-93-61-32-52(48(28-43(61)4)67(88)79-35-41(2)26-54(79)69-96-23-24-97-69)77-73(90)101-37-46-14-16-59(50(30-46)66(87)75-17-20-91-9)103-71-65(86)63(84)57(82)39-99-71/h13-16,27-32,53-54,56-57,62-65,68-71,81-86H,1-2,5,10-12,17-26,33-39H2,3-4,6-9H3,(H,75,87)(H,76,89)(H,77,90)/t53-,54-,56+,57+,62-,63-,64+,65+,70-,71-/m0/s1
InChIKeyCTFCNMNIVKAMQH-GVARDAAVSA-N
XLogP6.18
TPSA369.29 Ų
H-Bond Donors9
H-Bond Acceptors25
Rotatable Bonds29
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001438.58
LogP ≤ 56.18
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze [3-(2-methoxyethylcarbamoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[5-[5-[5-[[3-(3,3-dimethylbutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonylamino]-4-[1-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidin-1-yl]ethenyl]-2-methylphenoxy]pentoxy]-2-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamate with MolForge

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Related Compounds

[3-(3,3-dimethylbutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methoxy-5-[[3-(2-methoxyethylcarbamoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 167579615
(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(3,3-dimethylbutanoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxycarbonylphenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-(3,3-dimethylbutanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methoxyethylcarbamoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-(3,3-dimethylbutanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 164969407
[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methyl-8-methylidene-11-oxo-5-[[3-pentanoyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 161044743
methyl (2S,3S,4R,5R,6S)-3,4-diacetyloxy-6-[4-[[5-[[3-[[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]ethoxy]ethoxy]phenyl]methoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamoyloxymethyl]-2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]carbamoyl]phenoxy]-5-methyloxane-2-carboxylate
CID 164960350
[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methyl-8-methylidene-11-oxo-5-[[3-[4-[2-[2-oxo-2-[[6-oxo-5-[(2-propoxyacetyl)amino]undecyl]amino]ethoxy]ethoxy]butanoyl]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 159207707
[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-[[5-[5-[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-pent-4-ynoylphenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methylphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamoyloxymethyl]-2-(4-methoxybutanoyl)phenoxy]-5,6-dimethyloxan-4-yl] acetate;hexakis(carbon dioxide);[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-pent-4-ynoylphenyl]methoxycarbonyl]-6-hydroxy-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2,8-dimethyl-11-oxo-5-[[3-pent-4-ynoyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 165031721
(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[[3-[[(6aS)-6-hydroxy-2-methoxy-5-[[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethoxy]phenyl]methoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-5-carbonyl]oxymethyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 165036532
(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[2-[2-[2-(3-propan-2-yltriazol-1-ium-1-yl)ethoxy]ethoxy]ethylcarbamoyl]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-(2-methoxyethylcarbamoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 176842486
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[5-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]propoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamoyloxymethyl]-2-(2-methoxyethylcarbamoyl)phenoxy]oxane-2-carboxylate
CID 174021794
methyl (2S,3S,4R,5R,6R)-3,4-diacetyloxy-6-[4-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[[3-[[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methoxycarbonylamino]-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-(2-methoxy-2-oxoethoxy)phenyl]methoxy]-4-methylphenyl]carbamoyloxymethyl]-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]butanoyl]phenoxy]-5-methyloxane-2-carboxylate
CID 165057689
(3S,4S,5R)-6-[4-[[(6aS)-3-[[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-5-[[6-hydroxy-2-methoxy-5-[[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[4-[2-(2-aminooxyethoxy)ethoxy]butanoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 164997451
(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methoxyethylcarbamoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[3-(2-propan-2-yltriazol-1-ium-1-yl)propylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 176842493

Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxyethylcarbamoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[5-[5-[5-[[3-(3,3-dimethylbutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonylamino]-4-[1-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidin-1-yl]ethenyl]-2-methylphenoxy]pentoxy]-2-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamate?
The IUPAC name of [3-(2-methoxyethylcarbamoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[5-[5-[5-[[3-(3,3-dimethylbutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonylamino]-4-[1-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidin-1-yl]ethenyl]-2-methylphenoxy]pentoxy]-2-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamate (CID 158963961) is [3-(2-methoxyethylcarbamoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[5-[5-[5-[[3-(3,3-dimethylbutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonylamino]-4-[1-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidin-1-yl]ethenyl]-2-methylphenoxy]pentoxy]-2-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamate.
What is the SMILES notation for [3-(2-methoxyethylcarbamoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[5-[5-[5-[[3-(3,3-dimethylbutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonylamino]-4-[1-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidin-1-yl]ethenyl]-2-methylphenoxy]pentoxy]-2-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamate?
The canonical SMILES for [3-(2-methoxyethylcarbamoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[5-[5-[5-[[3-(3,3-dimethylbutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonylamino]-4-[1-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidin-1-yl]ethenyl]-2-methylphenoxy]pentoxy]-2-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamate is C=C1C[C@@H](C2OCCO2)N(C(=C)c2cc(C)c(OCCCCCOc3cc(NC(=O)OCc4ccc(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)c(C(=O)NCCOC)c4)c(C(=O)N4CC(=C)C[C@H]4C4OCCO4)cc3C)cc2NC(=O)OCc2ccc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(C(=O)CC(C)(C)C)c2)C1.
What is the InChIKey of [3-(2-methoxyethylcarbamoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[5-[5-[5-[[3-(3,3-dimethylbutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonylamino]-4-[1-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidin-1-yl]ethenyl]-2-methylphenoxy]pentoxy]-2-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamate?
The InChIKey is CTFCNMNIVKAMQH-GVARDAAVSA-N. The full InChI is InChI=1S/C74H95N5O24/c1-40-25-53(68-94-21-22-95-68)78(34-40)44(5)47-27-42(3)60(31-51(47)76-72(89)100-36-45-13-15-58(49(29-45)55(80)33-74(6,7)8)102-70-64(85)62(83)56(81)38-98-70)92-18-11-10-12-19-93-61-32-52(48(28-43(61)4)67(88)79-35-41(2)26-54(79)69-96-23-24-97-69)77-73(90)101-37-46-14-16-59(50(30-46)66(87)75-17-20-91-9)103-71-65(86)63(84)57(82)39-99-71/h13-16,27-32,53-54,56-57,62-65,68-71,81-86H,1-2,5,10-12,17-26,33-39H2,3-4,6-9H3,(H,75,87)(H,76,89)(H,77,90)/t53-,54-,56+,57+,62-,63-,64+,65+,70-,71-/m0/s1.
What are the key properties of [3-(2-methoxyethylcarbamoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[5-[5-[5-[[3-(3,3-dimethylbutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonylamino]-4-[1-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidin-1-yl]ethenyl]-2-methylphenoxy]pentoxy]-2-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamate?
[3-(2-methoxyethylcarbamoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[5-[5-[5-[[3-(3,3-dimethylbutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonylamino]-4-[1-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidin-1-yl]ethenyl]-2-methylphenoxy]pentoxy]-2-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamate has a molecular weight of 1438.58 g/mol, XLogP of 6.18, 29 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxyethylcarbamoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[5-[5-[5-[[3-(3,3-dimethylbutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonylamino]-4-[1-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidin-1-yl]ethenyl]-2-methylphenoxy]pentoxy]-2-[(2S)-2-(1,3-dioxolan-2-yl)-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamate is sourced from PubChem (CID 158963961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).