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

C80H105N5O24Si2 — CID 174021794

IUPACmethyl (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
SMILESCOCCNC(=O)c1cc(COC(=O)Nc2cc(OCCCOc3cc(N)c(C(=O)N4C=C(c5ccc(OC)cc5)C[C@H]4CO[Si](C)(C)C(C)(C)C)cc3OC)c(OC)cc2C(=O)N2C=C(c3ccc(OC)cc3)C[C@H]2CO[Si](C)(C)C(C)(C)C)ccc1O[C@@H]1O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C80H105N5O24Si2/c1-47(86)105-69-70(106-48(2)87)72(107-49(3)88)77(109-71(69)76(92)99-15)108-64-30-21-50(35-61(64)73(89)82-31-34-94-10)44-102-78(93)83-63-41-68(66(98-14)39-60(63)75(91)85-43-54(52-24-28-58(96-12)29-25-52)37-56(85)46-104-111(18,19)80(7,8)9)101-33-20-32-100-67-40-62(81)59(38-65(67)97-13)74(90)84-42-53(51-22-26-57(95-11)27-23-51)36-55(84)45-103-110(16,17)79(4,5)6/h21-30,35,38-43,55-56,69-72,77H,20,31-34,36-37,44-46,81H2,1-19H3,(H,82,89)(H,83,93)/t55-,56-,69-,70-,71-,72+,77+/m0/s1
InChIKeyRGWYUBPBZUGJAQ-VFSBXFLRSA-N
MW1576.90 g/mol
LogP11.90
Rot. Bonds33

About 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

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 (PubChem CID 174021794) has the molecular formula C80H105N5O24Si2 and a molecular weight of 1576.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID174021794
Molecular FormulaC80H105N5O24Si2
Molecular Weight1576.90 g/mol
Exact Mass1575.67
IUPAC Namemethyl (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
SMILESCOCCNC(=O)c1cc(COC(=O)Nc2cc(OCCCOc3cc(N)c(C(=O)N4C=C(c5ccc(OC)cc5)C[C@H]4CO[Si](C)(C)C(C)(C)C)cc3OC)c(OC)cc2C(=O)N2C=C(c3ccc(OC)cc3)C[C@H]2CO[Si](C)(C)C(C)(C)C)ccc1O[C@@H]1O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C80H105N5O24Si2/c1-47(86)105-69-70(106-48(2)87)72(107-49(3)88)77(109-71(69)76(92)99-15)108-64-30-21-50(35-61(64)73(89)82-31-34-94-10)44-102-78(93)83-63-41-68(66(98-14)39-60(63)75(91)85-43-54(52-24-28-58(96-12)29-25-52)37-56(85)46-104-111(18,19)80(7,8)9)101-33-20-32-100-67-40-62(81)59(38-65(67)97-13)74(90)84-42-53(51-22-26-57(95-11)27-23-51)36-55(84)45-103-110(16,17)79(4,5)6/h21-30,35,38-43,55-56,69-72,77H,20,31-34,36-37,44-46,81H2,1-19H3,(H,82,89)(H,83,93)/t55-,56-,69-,70-,71-,72+,77+/m0/s1
InChIKeyRGWYUBPBZUGJAQ-VFSBXFLRSA-N
XLogP11.90
TPSA340.80 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds33
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001576.90
LogP ≤ 511.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCNC(=O)c1cc(COC(=O)Nc2cc(OCCCOc3cc(N)c(C(=O)N4C=C(c5ccc(OC)cc5)C[C@H]4CO[Si](C)(C)C(C)(C)C)cc3OC)c(OC)cc2C(=O)N2C=C(c3ccc(OC)cc3)C[C@H]2CO[Si](C)(C)C(C)(C)C)ccc1O[C@@H]1O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of 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?
The InChIKey is RGWYUBPBZUGJAQ-VFSBXFLRSA-N. The full InChI is InChI=1S/C80H105N5O24Si2/c1-47(86)105-69-70(106-48(2)87)72(107-49(3)88)77(109-71(69)76(92)99-15)108-64-30-21-50(35-61(64)73(89)82-31-34-94-10)44-102-78(93)83-63-41-68(66(98-14)39-60(63)75(91)85-43-54(52-24-28-58(96-12)29-25-52)37-56(85)46-104-111(18,19)80(7,8)9)101-33-20-32-100-67-40-62(81)59(38-65(67)97-13)74(90)84-42-53(51-22-26-57(95-11)27-23-51)36-55(84)45-103-110(16,17)79(4,5)6/h21-30,35,38-43,55-56,69-72,77H,20,31-34,36-37,44-46,81H2,1-19H3,(H,82,89)(H,83,93)/t55-,56-,69-,70-,71-,72+,77+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1576.90 g/mol, XLogP of 11.90, 33 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174021794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).