[(2R,3S,4R,5R,6S)-6-acetyl-3,4-diacetyloxy-5-(phenylcarbamoylamino)oxan-2-yl]methyl acetate

C21H26N2O9 — CID 44631174

IUPAC[(2R,3S,4R,5R,6S)-6-acetyl-3,4-diacetyloxy-5-(phenylcarbamoylamino)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](C(C)=O)[C@H](NC(=O)Nc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H26N2O9/c1-11(24)18-17(23-21(28)22-15-8-6-5-7-9-15)20(31-14(4)27)19(30-13(3)26)16(32-18)10-29-12(2)25/h5-9,16-20H,10H2,1-4H3,(H2,22,23,28)/t16-,17+,18-,19-,20-/m1/s1
InChIKeyNPECICKETFLYMT-USYVTKNRSA-N
MW450.44 g/mol
LogP0.96
Rot. Bonds7

About [(2R,3S,4R,5R,6S)-6-acetyl-3,4-diacetyloxy-5-(phenylcarbamoylamino)oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-6-acetyl-3,4-diacetyloxy-5-(phenylcarbamoylamino)oxan-2-yl]methyl acetate (PubChem CID 44631174) has the molecular formula C21H26N2O9 and a molecular weight of 450.44 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-6-acetyl-3,4-diacetyloxy-5-(phenylcarbamoylamino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-6-acetyl-3,4-diacetyloxy-5-(phenylcarbamoylamino)oxan-2-yl]methyl acetate
PubChem CID44631174
Molecular FormulaC21H26N2O9
Molecular Weight450.44 g/mol
Exact Mass450.16
IUPAC Name[(2R,3S,4R,5R,6S)-6-acetyl-3,4-diacetyloxy-5-(phenylcarbamoylamino)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](C(C)=O)[C@H](NC(=O)Nc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H26N2O9/c1-11(24)18-17(23-21(28)22-15-8-6-5-7-9-15)20(31-14(4)27)19(30-13(3)26)16(32-18)10-29-12(2)25/h5-9,16-20H,10H2,1-4H3,(H2,22,23,28)/t16-,17+,18-,19-,20-/m1/s1
InChIKeyNPECICKETFLYMT-USYVTKNRSA-N
XLogP0.96
TPSA146.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-6-acetyl-3,4-diacetyloxy-5-(phenylcarbamoylamino)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-6-acetyl-3,4-diacetyloxy-5-(phenylcarbamoylamino)oxan-2-yl]methyl acetate (CID 44631174) is [(2R,3S,4R,5R,6S)-6-acetyl-3,4-diacetyloxy-5-(phenylcarbamoylamino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-6-acetyl-3,4-diacetyloxy-5-(phenylcarbamoylamino)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-6-acetyl-3,4-diacetyloxy-5-(phenylcarbamoylamino)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](C(C)=O)[C@H](NC(=O)Nc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-6-acetyl-3,4-diacetyloxy-5-(phenylcarbamoylamino)oxan-2-yl]methyl acetate?
The InChIKey is NPECICKETFLYMT-USYVTKNRSA-N. The full InChI is InChI=1S/C21H26N2O9/c1-11(24)18-17(23-21(28)22-15-8-6-5-7-9-15)20(31-14(4)27)19(30-13(3)26)16(32-18)10-29-12(2)25/h5-9,16-20H,10H2,1-4H3,(H2,22,23,28)/t16-,17+,18-,19-,20-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-6-acetyl-3,4-diacetyloxy-5-(phenylcarbamoylamino)oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6S)-6-acetyl-3,4-diacetyloxy-5-(phenylcarbamoylamino)oxan-2-yl]methyl acetate has a molecular weight of 450.44 g/mol, XLogP of 0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-6-acetyl-3,4-diacetyloxy-5-(phenylcarbamoylamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 44631174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).