N-[(2R,4R,5S)-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;iodomethane

C50H68INO11Si2 — CID 123499090

IUPACN-[(2R,4R,5S)-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;iodomethane
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.CI
InChIInChI=1S/C49H65NO11Si2.CH3I/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;1-2/h9-29,38-47,52-55H,1,30-32H2,2-8H3,(H,50,51);1H3/t38?,39?,40?,41-,42+,43-,44?,45+,46+,47-;/m0./s1
InChIKeyYYRQWWAKHAGEMU-RQGHTOOTSA-N
MW1042.17 g/mol
LogP4.18
Rot. Bonds16

About N-[(2R,4R,5S)-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;iodomethane

N-[(2R,4R,5S)-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;iodomethane (PubChem CID 123499090) has the molecular formula C50H68INO11Si2 and a molecular weight of 1042.17 g/mol. Its IUPAC name is N-[(2R,4R,5S)-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;iodomethane.

Molecular Properties

Compound NameN-[(2R,4R,5S)-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;iodomethane
PubChem CID123499090
Molecular FormulaC50H68INO11Si2
Molecular Weight1042.17 g/mol
Exact Mass1041.34
IUPAC NameN-[(2R,4R,5S)-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;iodomethane
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.CI
InChIInChI=1S/C49H65NO11Si2.CH3I/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;1-2/h9-29,38-47,52-55H,1,30-32H2,2-8H3,(H,50,51);1H3/t38?,39?,40?,41-,42+,43-,44?,45+,46+,47-;/m0./s1
InChIKeyYYRQWWAKHAGEMU-RQGHTOOTSA-N
XLogP4.18
TPSA165.40 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001042.17
LogP ≤ 54.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[(2R,4R,5S)-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;iodomethane with MolForge

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Related Compounds

TBDPS(-3)[TBDPS(-6)]Galf2NAc5Ac(b)-O-TBDPS
CID 11491561
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
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
TBDMS(-4)[Bn(-6)]GlcNAc3Ac(b1-3)[Bn(-2)][Bn(-4)][Bn(-6)]Gal(b)-O-EtTMS
CID 11083609
benzyl 2-acetamido-4-O-(2-acetamido-3,4,6-tri-O-benzyl-2-deoxy-beta-D-glucopyranosyl)-6-O-benzyl-2-deoxy-alpha-D-glucopyranoside
CID 14129574
Bn(-2)[Bn(-3)][Bn(-4)]Fuc(a1-3)[Bn(-6)]GlcNAc(b)-O-Bn
CID 22875355
Bn(-3)[Bn(-4)][Bn(-6)]GlcNAc(b1-4)[Bn(-6)]a-GlcNAc
CID 56612875
Bn(-2)[Bn(-3)][Bn(-4)]Fuc(a1-2)[Bn(-3)][Bn(-4)][Bn(-6)]Gal(a1-3)b-GlcNAc
CID 57022372
Bn(-2)[Bn(-3)][Bn(-4)]Fuc(a1-2)[Bn(-3)][Bn(-4)][Bn(-6)]Gal(b1-3)b-GlcNAc
CID 57028911

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,5S)-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;iodomethane?
The IUPAC name of N-[(2R,4R,5S)-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;iodomethane (CID 123499090) is N-[(2R,4R,5S)-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;iodomethane.
What is the SMILES notation for N-[(2R,4R,5S)-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;iodomethane?
The canonical SMILES for N-[(2R,4R,5S)-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;iodomethane 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.CI.
What is the InChIKey of N-[(2R,4R,5S)-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;iodomethane?
The InChIKey is YYRQWWAKHAGEMU-RQGHTOOTSA-N. The full InChI is InChI=1S/C49H65NO11Si2.CH3I/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;1-2/h9-29,38-47,52-55H,1,30-32H2,2-8H3,(H,50,51);1H3/t38?,39?,40?,41-,42+,43-,44?,45+,46+,47-;/m0./s1.
What are the key properties of N-[(2R,4R,5S)-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;iodomethane?
N-[(2R,4R,5S)-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;iodomethane has a molecular weight of 1042.17 g/mol, XLogP of 4.18, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,5S)-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;iodomethane is sourced from PubChem (CID 123499090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).