N-[(2R,4R,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-2-prop-2-enoxyoxan-3-yl]acetamide

C49H65NO11Si2 — CID 58153210

IUPACN-[(2R,4R,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-2-prop-2-enoxyoxan-3-yl]acetamide
SMILESC=CCO[C@@H]1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](O[C@@H]2OC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](O)[C@H](O)C2O)[C@H](O)C1NC(C)=O
InChIInChI=1S/C49H65NO11Si2/c1-9-30-56-46-40(50-33(2)51)42(53)45(39(60-46)32-58-63(49(6,7)8,36-26-18-12-19-27-36)37-28-20-13-21-29-37)61-47-44(55)43(54)41(52)38(59-47)31-57-62(48(3,4)5,34-22-14-10-15-23-34)35-24-16-11-17-25-35/h9-29,38-47,52-55H,1,30-32H2,2-8H3,(H,50,51)/t38?,39?,40?,41-,42+,43-,44?,45-,46+,47-/m0/s1
InChIKeyLWOBXAJEOOWWRV-KVNJZSBJSA-N
MW900.23 g/mol
LogP3.13
Rot. Bonds16

About N-[(2R,4R,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-2-prop-2-enoxyoxan-3-yl]acetamide

N-[(2R,4R,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-2-prop-2-enoxyoxan-3-yl]acetamide (PubChem CID 58153210) has the molecular formula C49H65NO11Si2 and a molecular weight of 900.23 g/mol. Its IUPAC name is N-[(2R,4R,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-2-prop-2-enoxyoxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,4R,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-2-prop-2-enoxyoxan-3-yl]acetamide
PubChem CID58153210
Molecular FormulaC49H65NO11Si2
Molecular Weight900.23 g/mol
Exact Mass899.41
IUPAC NameN-[(2R,4R,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-2-prop-2-enoxyoxan-3-yl]acetamide
SMILESC=CCO[C@@H]1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](O[C@@H]2OC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](O)[C@H](O)C2O)[C@H](O)C1NC(C)=O
InChIInChI=1S/C49H65NO11Si2/c1-9-30-56-46-40(50-33(2)51)42(53)45(39(60-46)32-58-63(49(6,7)8,36-26-18-12-19-27-36)37-28-20-13-21-29-37)61-47-44(55)43(54)41(52)38(59-47)31-57-62(48(3,4)5,34-22-14-10-15-23-34)35-24-16-11-17-25-35/h9-29,38-47,52-55H,1,30-32H2,2-8H3,(H,50,51)/t38?,39?,40?,41-,42+,43-,44?,45-,46+,47-/m0/s1
InChIKeyLWOBXAJEOOWWRV-KVNJZSBJSA-N
XLogP3.13
TPSA165.40 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.23
LogP ≤ 53.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[(2R,4R,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-2-prop-2-enoxyoxan-3-yl]acetamide with MolForge

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Related Compounds

N-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxan-3-yl]acetamide
CID 11491306
TBDPS(-3)[TBDPS(-6)]Galf2NAc5Ac(b)-O-TBDPS
CID 11491561
N-[8-hydroxy-6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 72832454
2-acetamido-4-O-(2-azido-3,6-di-O-benzyl-2-deoxy-beta-d-glucopyranosyl)-3,6-di-O-benzyl-2-deoxy-beta-d-glucopyranose
CID 129837535
t-butyldimethylsilyl 2-acetamido-4-O-(2-azido-3,6-di-O-benzyl-2-deoxy-beta-d-glucopyranosyl)-3,6-di-O-benzyl-2-deoxy-beta-d-glucopyranoside
CID 129837561
Triphenylsilyl-chitin
CID 129851630
Bn(-4)[Bn(-6)]Gal2Ac(b1-3)[Bn(-4)][Bn(-6)]GlcNAc(a)-O-Bn
CID 134931696
TBDPS(-6)GlcNAc(b)-O-Bn
CID 139255575
Gal2Ac3Ac4Ac6Ac(b1-4)[TBDPS(-6)]GlcNAc(b)-N3
CID 162406393
TfaNH(-2d)[TBDPS(-6)]a-Glc1Me
CID 101248139
N-[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-[tert-butyl(diphenyl)silyl]oxy-6-propan-2-yloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-yl]-2,2,2-trifluoroacetamide
CID 177474340
TBDMS(-4)[Bn(-6)]GlcNAc3Ac(b1-3)[Bn(-2)][Bn(-4)][Bn(-6)]Gal(b)-O-EtTMS
CID 11083609

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-2-prop-2-enoxyoxan-3-yl]acetamide?
The IUPAC name of N-[(2R,4R,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-2-prop-2-enoxyoxan-3-yl]acetamide (CID 58153210) is N-[(2R,4R,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-2-prop-2-enoxyoxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,4R,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-2-prop-2-enoxyoxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,4R,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-2-prop-2-enoxyoxan-3-yl]acetamide is C=CCO[C@@H]1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](O[C@@H]2OC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](O)[C@H](O)C2O)[C@H](O)C1NC(C)=O.
What is the InChIKey of N-[(2R,4R,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-2-prop-2-enoxyoxan-3-yl]acetamide?
The InChIKey is LWOBXAJEOOWWRV-KVNJZSBJSA-N. The full InChI is InChI=1S/C49H65NO11Si2/c1-9-30-56-46-40(50-33(2)51)42(53)45(39(60-46)32-58-63(49(6,7)8,36-26-18-12-19-27-36)37-28-20-13-21-29-37)61-47-44(55)43(54)41(52)38(59-47)31-57-62(48(3,4)5,34-22-14-10-15-23-34)35-24-16-11-17-25-35/h9-29,38-47,52-55H,1,30-32H2,2-8H3,(H,50,51)/t38?,39?,40?,41-,42+,43-,44?,45-,46+,47-/m0/s1.
What are the key properties of N-[(2R,4R,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-2-prop-2-enoxyoxan-3-yl]acetamide?
N-[(2R,4R,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-2-prop-2-enoxyoxan-3-yl]acetamide has a molecular weight of 900.23 g/mol, XLogP of 3.13, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-2-prop-2-enoxyoxan-3-yl]acetamide is sourced from PubChem (CID 58153210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).