N-[3-[(2R,3S,5S)-3-acetamido-5-[(2S,3S,5S)-4-[(2S,3S,5R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide

C53H65F3N2O17 — CID 170523969

IUPACN-[3-[(2R,3S,5S)-3-acetamido-5-[(2S,3S,5S)-4-[(2S,3S,5R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide
SMILESCC(=O)N[C@H]1C(O)[C@H](O[C@@H]2OC(COCc3ccccc3)[C@H](O)C(O[C@@H]3OC(COCc4ccccc4)[C@H](O)C(O)[C@@H]3OCc3ccccc3)[C@@H]2O)C(COCc2ccccc2)O[C@H]1OCCCNC(=O)C(F)(F)F
InChIInChI=1S/C53H65F3N2O17/c1-32(59)58-40-43(62)46(39(31-68-27-35-19-10-4-11-20-35)73-49(40)69-24-14-23-57-52(65)53(54,55)56)74-50-45(64)47(42(61)38(71-50)30-67-26-34-17-8-3-9-18-34)75-51-48(70-28-36-21-12-5-13-22-36)44(63)41(60)37(72-51)29-66-25-33-15-6-2-7-16-33/h2-13,15-22,37-51,60-64H,14,23-31H2,1H3,(H,57,65)(H,58,59)/t37?,38?,39?,40-,41-,42-,43?,44?,45-,46+,47?,48-,49+,50-,51-/m0/s1
InChIKeyNMXZQLVGHBCZAD-QITWEWNDSA-N
MW1059.09 g/mol
LogP2.56
Rot. Bonds25

About N-[3-[(2R,3S,5S)-3-acetamido-5-[(2S,3S,5S)-4-[(2S,3S,5R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide

N-[3-[(2R,3S,5S)-3-acetamido-5-[(2S,3S,5S)-4-[(2S,3S,5R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide (PubChem CID 170523969) has the molecular formula C53H65F3N2O17 and a molecular weight of 1059.09 g/mol. Its IUPAC name is N-[3-[(2R,3S,5S)-3-acetamido-5-[(2S,3S,5S)-4-[(2S,3S,5R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[(2R,3S,5S)-3-acetamido-5-[(2S,3S,5S)-4-[(2S,3S,5R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide
PubChem CID170523969
Molecular FormulaC53H65F3N2O17
Molecular Weight1059.09 g/mol
Exact Mass1058.42
IUPAC NameN-[3-[(2R,3S,5S)-3-acetamido-5-[(2S,3S,5S)-4-[(2S,3S,5R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide
SMILESCC(=O)N[C@H]1C(O)[C@H](O[C@@H]2OC(COCc3ccccc3)[C@H](O)C(O[C@@H]3OC(COCc4ccccc4)[C@H](O)C(O)[C@@H]3OCc3ccccc3)[C@@H]2O)C(COCc2ccccc2)O[C@H]1OCCCNC(=O)C(F)(F)F
InChIInChI=1S/C53H65F3N2O17/c1-32(59)58-40-43(62)46(39(31-68-27-35-19-10-4-11-20-35)73-49(40)69-24-14-23-57-52(65)53(54,55)56)74-50-45(64)47(42(61)38(71-50)30-67-26-34-17-8-3-9-18-34)75-51-48(70-28-36-21-12-5-13-22-36)44(63)41(60)37(72-51)29-66-25-33-15-6-2-7-16-33/h2-13,15-22,37-51,60-64H,14,23-31H2,1H3,(H,57,65)(H,58,59)/t37?,38?,39?,40-,41-,42-,43?,44?,45-,46+,47?,48-,49+,50-,51-/m0/s1
InChIKeyNMXZQLVGHBCZAD-QITWEWNDSA-N
XLogP2.56
TPSA251.65 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds25
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.09
LogP ≤ 52.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze N-[3-[(2R,3S,5S)-3-acetamido-5-[(2S,3S,5S)-4-[(2S,3S,5R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

Benzyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside
CID 2801971
Benzyl 2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-alpha-D-galactopyranoside
CID 5288344
benzyl N-acetyl-alpha-D-galactosaminide
CID 122253
3-amino-N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(methoxymethyl)-2,4-bis(naphthalen-2-ylmethoxy)oxan-3-yl]propanamide
CID 46902023
(3R)-3-amino-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-10-[[[(2S)-2-amino-1-hydroxy-3-phenylmethoxypropyl]amino]methyl]-15,20,25,30,35-pentakis[[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]-4-phenylmethoxybutanamide;heptakis(2,2,2-trifluoroacetic acid)
CID 49797217
alpha-Normuramic acid, N-acetyl-1-O-(phenylmethyl)-4,6-O-(phenylmethylene)-(9CI)
CID 3123213
Benzyl N-acetylglucosamine
CID 561184
Benzyl 2-Acetamido-2-deoxy-beta-D-glucopyranoside
CID 7067537
2-Acetamido-4,6-o-benzylidene-2-deoxy-D-glucopyranose
CID 15612534
[5-Acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate
CID 4332273
alpha-D-Glucopyranose, 2-(acetylamino)-2-deoxy-6-O-(triphenylmethyl)-, 1,3,4-triacetate
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N-(5-Amino-2-benzyloxy-4-hydroxy-6-hydroxymethyl-tetrahydro-pyran-3-yl)-acetamide
CID 44341501

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R,3S,5S)-3-acetamido-5-[(2S,3S,5S)-4-[(2S,3S,5R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[(2R,3S,5S)-3-acetamido-5-[(2S,3S,5S)-4-[(2S,3S,5R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide (CID 170523969) is N-[3-[(2R,3S,5S)-3-acetamido-5-[(2S,3S,5S)-4-[(2S,3S,5R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[(2R,3S,5S)-3-acetamido-5-[(2S,3S,5S)-4-[(2S,3S,5R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[(2R,3S,5S)-3-acetamido-5-[(2S,3S,5S)-4-[(2S,3S,5R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide is CC(=O)N[C@H]1C(O)[C@H](O[C@@H]2OC(COCc3ccccc3)[C@H](O)C(O[C@@H]3OC(COCc4ccccc4)[C@H](O)C(O)[C@@H]3OCc3ccccc3)[C@@H]2O)C(COCc2ccccc2)O[C@H]1OCCCNC(=O)C(F)(F)F.
What is the InChIKey of N-[3-[(2R,3S,5S)-3-acetamido-5-[(2S,3S,5S)-4-[(2S,3S,5R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide?
The InChIKey is NMXZQLVGHBCZAD-QITWEWNDSA-N. The full InChI is InChI=1S/C53H65F3N2O17/c1-32(59)58-40-43(62)46(39(31-68-27-35-19-10-4-11-20-35)73-49(40)69-24-14-23-57-52(65)53(54,55)56)74-50-45(64)47(42(61)38(71-50)30-67-26-34-17-8-3-9-18-34)75-51-48(70-28-36-21-12-5-13-22-36)44(63)41(60)37(72-51)29-66-25-33-15-6-2-7-16-33/h2-13,15-22,37-51,60-64H,14,23-31H2,1H3,(H,57,65)(H,58,59)/t37?,38?,39?,40-,41-,42-,43?,44?,45-,46+,47?,48-,49+,50-,51-/m0/s1.
What are the key properties of N-[3-[(2R,3S,5S)-3-acetamido-5-[(2S,3S,5S)-4-[(2S,3S,5R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide?
N-[3-[(2R,3S,5S)-3-acetamido-5-[(2S,3S,5S)-4-[(2S,3S,5R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide has a molecular weight of 1059.09 g/mol, XLogP of 2.56, 25 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2R,3S,5S)-3-acetamido-5-[(2S,3S,5S)-4-[(2S,3S,5R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 170523969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).