[(2R,3S,4R,5R,6S)-5-acetamido-4-[(2S)-1-[acetyl-(diacetylamino)amino]-1-oxopropan-2-yl]oxy-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate

C33H41N3O11 — CID 170903321

IUPAC[(2R,3S,4R,5R,6S)-5-acetamido-4-[(2S)-1-[acetyl-(diacetylamino)amino]-1-oxopropan-2-yl]oxy-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
SMILESCC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OC(C)=O)[C@@H]1O[C@@H](C)C(=O)N(C(C)=O)N(C(C)=O)C(C)=O
InChIInChI=1S/C33H41N3O11/c1-20(32(42)36(24(5)40)35(22(3)38)23(4)39)45-31-29(34-21(2)37)33(44-18-27-15-11-8-12-16-27)47-28(30(31)46-25(6)41)19-43-17-26-13-9-7-10-14-26/h7-16,20,28-31,33H,17-19H2,1-6H3,(H,34,37)/t20-,28+,29+,30+,31+,33-/m0/s1
InChIKeyTVTFUIGXQHLCNP-XABADRAFSA-N
MW655.70 g/mol
LogP2.04
Rot. Bonds12

About [(2R,3S,4R,5R,6S)-5-acetamido-4-[(2S)-1-[acetyl-(diacetylamino)amino]-1-oxopropan-2-yl]oxy-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate

[(2R,3S,4R,5R,6S)-5-acetamido-4-[(2S)-1-[acetyl-(diacetylamino)amino]-1-oxopropan-2-yl]oxy-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate (PubChem CID 170903321) has the molecular formula C33H41N3O11 and a molecular weight of 655.70 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-acetamido-4-[(2S)-1-[acetyl-(diacetylamino)amino]-1-oxopropan-2-yl]oxy-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-5-acetamido-4-[(2S)-1-[acetyl-(diacetylamino)amino]-1-oxopropan-2-yl]oxy-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
PubChem CID170903321
Molecular FormulaC33H41N3O11
Molecular Weight655.70 g/mol
Exact Mass655.27
IUPAC Name[(2R,3S,4R,5R,6S)-5-acetamido-4-[(2S)-1-[acetyl-(diacetylamino)amino]-1-oxopropan-2-yl]oxy-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
SMILESCC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OC(C)=O)[C@@H]1O[C@@H](C)C(=O)N(C(C)=O)N(C(C)=O)C(C)=O
InChIInChI=1S/C33H41N3O11/c1-20(32(42)36(24(5)40)35(22(3)38)23(4)39)45-31-29(34-21(2)37)33(44-18-27-15-11-8-12-16-27)47-28(30(31)46-25(6)41)19-43-17-26-13-9-7-10-14-26/h7-16,20,28-31,33H,17-19H2,1-6H3,(H,34,37)/t20-,28+,29+,30+,31+,33-/m0/s1
InChIKeyTVTFUIGXQHLCNP-XABADRAFSA-N
XLogP2.04
TPSA167.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.70
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R,6S)-5-acetamido-4-[(2S)-1-[acetyl-(diacetylamino)amino]-1-oxopropan-2-yl]oxy-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate with MolForge

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Related Compounds

N-[(3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 45050683
[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 561002
[(2S,3R,4R,5R,6S)-3-acetamido-5-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4S,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 163018648
[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 131698609
N-[(3R,4R,5S,6R)-2-ethoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 102583190
[6-[5-acetamido-4-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 162932278
[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3-acetyloxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 2-chloroacetate
CID 134882754
[(2R,3S,4S,5S,6R)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate
CID 124801836
[(2R,3R,4R,5R,6S)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate
CID 14238633
[(2R,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-[(4-methylphenyl)methoxymethyl]-3,6-bis(phenylmethoxy)oxan-4-yl]oxy-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 100950363
[4-[3-acetamido-5-[4-[3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[5-acetamido-6-[3,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-diacetyloxyoxan-2-yl]methyl acetate
CID 177416555
N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 122699309

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-4-[(2S)-1-[acetyl-(diacetylamino)amino]-1-oxopropan-2-yl]oxy-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-4-[(2S)-1-[acetyl-(diacetylamino)amino]-1-oxopropan-2-yl]oxy-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate (CID 170903321) is [(2R,3S,4R,5R,6S)-5-acetamido-4-[(2S)-1-[acetyl-(diacetylamino)amino]-1-oxopropan-2-yl]oxy-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-acetamido-4-[(2S)-1-[acetyl-(diacetylamino)amino]-1-oxopropan-2-yl]oxy-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-5-acetamido-4-[(2S)-1-[acetyl-(diacetylamino)amino]-1-oxopropan-2-yl]oxy-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate is CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OC(C)=O)[C@@H]1O[C@@H](C)C(=O)N(C(C)=O)N(C(C)=O)C(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-5-acetamido-4-[(2S)-1-[acetyl-(diacetylamino)amino]-1-oxopropan-2-yl]oxy-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate?
The InChIKey is TVTFUIGXQHLCNP-XABADRAFSA-N. The full InChI is InChI=1S/C33H41N3O11/c1-20(32(42)36(24(5)40)35(22(3)38)23(4)39)45-31-29(34-21(2)37)33(44-18-27-15-11-8-12-16-27)47-28(30(31)46-25(6)41)19-43-17-26-13-9-7-10-14-26/h7-16,20,28-31,33H,17-19H2,1-6H3,(H,34,37)/t20-,28+,29+,30+,31+,33-/m0/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-5-acetamido-4-[(2S)-1-[acetyl-(diacetylamino)amino]-1-oxopropan-2-yl]oxy-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate?
[(2R,3S,4R,5R,6S)-5-acetamido-4-[(2S)-1-[acetyl-(diacetylamino)amino]-1-oxopropan-2-yl]oxy-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate has a molecular weight of 655.70 g/mol, XLogP of 2.04, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-5-acetamido-4-[(2S)-1-[acetyl-(diacetylamino)amino]-1-oxopropan-2-yl]oxy-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 170903321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).