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

C40H49F3N2O12 — CID 91321792

IUPACN-[3-[(2R,3R,4R,5S,6R)-3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide
SMILESCC(=O)N[C@H]1[C@H](OCCCNC(=O)C(F)(F)F)O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C40H49F3N2O12/c1-25(46)45-31-36(54-22-28-16-9-4-10-17-28)35(57-38-34(49)33(48)32(47)29(55-38)23-51-20-26-12-5-2-6-13-26)30(24-52-21-27-14-7-3-8-15-27)56-37(31)53-19-11-18-44-39(50)40(41,42)43/h2-10,12-17,29-38,47-49H,11,18-24H2,1H3,(H,44,50)(H,45,46)/t29-,30-,31-,32+,33+,34-,35-,36-,37-,38+/m1/s1
InChIKeyRPSZTFJWMMVOJU-BQKVEIMMSA-N
MW806.83 g/mol
LogP2.51
Rot. Bonds19

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

N-[3-[(2R,3R,4R,5S,6R)-3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide (PubChem CID 91321792) has the molecular formula C40H49F3N2O12 and a molecular weight of 806.83 g/mol. Its IUPAC name is N-[3-[(2R,3R,4R,5S,6R)-3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[(2R,3R,4R,5S,6R)-3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide
PubChem CID91321792
Molecular FormulaC40H49F3N2O12
Molecular Weight806.83 g/mol
Exact Mass806.32
IUPAC NameN-[3-[(2R,3R,4R,5S,6R)-3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide
SMILESCC(=O)N[C@H]1[C@H](OCCCNC(=O)C(F)(F)F)O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C40H49F3N2O12/c1-25(46)45-31-36(54-22-28-16-9-4-10-17-28)35(57-38-34(49)33(48)32(47)29(55-38)23-51-20-26-12-5-2-6-13-26)30(24-52-21-27-14-7-3-8-15-27)56-37(31)53-19-11-18-44-39(50)40(41,42)43/h2-10,12-17,29-38,47-49H,11,18-24H2,1H3,(H,44,50)(H,45,46)/t29-,30-,31-,32+,33+,34-,35-,36-,37-,38+/m1/s1
InChIKeyRPSZTFJWMMVOJU-BQKVEIMMSA-N
XLogP2.51
TPSA183.50 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.83
LogP ≤ 52.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Related Compounds

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CID 2801971
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benzyl N-acetyl-alpha-D-galactosaminide
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Acetic acid 3-acetoxy-2-acetoxymethyl-5-acetylamino-6-benzyloxy-tetrahydro-pyran-4-yl ester
CID 538461
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)
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CID 3123213
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CID 561184
Benzyl 2-Acetamido-2-deoxy-beta-D-glucopyranoside
CID 7067537
Methyl-6-o-acetyl-3-o-phenylmethyl-2-[[(phenylmethoxy)carbonyl]amino]-2-deoxy-4-o-(2-o-acetyl-3-o-phenylmethyl-6-methyl-alpha-l-idop
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CID 15612534
[5-Acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate
CID 4332273

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R,3R,4R,5S,6R)-3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[(2R,3R,4R,5S,6R)-3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide (CID 91321792) is N-[3-[(2R,3R,4R,5S,6R)-3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[(2R,3R,4R,5S,6R)-3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[(2R,3R,4R,5S,6R)-3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide is CC(=O)N[C@H]1[C@H](OCCCNC(=O)C(F)(F)F)O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1OCc1ccccc1.
What is the InChIKey of N-[3-[(2R,3R,4R,5S,6R)-3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide?
The InChIKey is RPSZTFJWMMVOJU-BQKVEIMMSA-N. The full InChI is InChI=1S/C40H49F3N2O12/c1-25(46)45-31-36(54-22-28-16-9-4-10-17-28)35(57-38-34(49)33(48)32(47)29(55-38)23-51-20-26-12-5-2-6-13-26)30(24-52-21-27-14-7-3-8-15-27)56-37(31)53-19-11-18-44-39(50)40(41,42)43/h2-10,12-17,29-38,47-49H,11,18-24H2,1H3,(H,44,50)(H,45,46)/t29-,30-,31-,32+,33+,34-,35-,36-,37-,38+/m1/s1.
What are the key properties of N-[3-[(2R,3R,4R,5S,6R)-3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide?
N-[3-[(2R,3R,4R,5S,6R)-3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide has a molecular weight of 806.83 g/mol, XLogP of 2.51, 19 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2R,3R,4R,5S,6R)-3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 91321792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).