(2R,3R,4S)-3-acetamido-N-benzyl-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide

C18H24N2O7 — CID 71562869

IUPAC(2R,3R,4S)-3-acetamido-N-benzyl-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)NCc2ccccc2)=C[C@@H]1O
InChIInChI=1S/C18H24N2O7/c1-10(22)20-15-12(23)7-14(27-17(15)16(25)13(24)9-21)18(26)19-8-11-5-3-2-4-6-11/h2-7,12-13,15-17,21,23-25H,8-9H2,1H3,(H,19,26)(H,20,22)/t12-,13+,15+,16+,17+/m0/s1
InChIKeyGTOHCKCQPJHHGS-IHWGESPNSA-N
MW380.40 g/mol
LogP-1.83
Rot. Bonds7

About (2R,3R,4S)-3-acetamido-N-benzyl-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide

(2R,3R,4S)-3-acetamido-N-benzyl-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 71562869) has the molecular formula C18H24N2O7 and a molecular weight of 380.40 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-N-benzyl-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-N-benzyl-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID71562869
Molecular FormulaC18H24N2O7
Molecular Weight380.40 g/mol
Exact Mass380.16
IUPAC Name(2R,3R,4S)-3-acetamido-N-benzyl-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)NCc2ccccc2)=C[C@@H]1O
InChIInChI=1S/C18H24N2O7/c1-10(22)20-15-12(23)7-14(27-17(15)16(25)13(24)9-21)18(26)19-8-11-5-3-2-4-6-11/h2-7,12-13,15-17,21,23-25H,8-9H2,1H3,(H,19,26)(H,20,22)/t12-,13+,15+,16+,17+/m0/s1
InChIKeyGTOHCKCQPJHHGS-IHWGESPNSA-N
XLogP-1.83
TPSA148.35 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.40
LogP ≤ 5-1.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-N-benzyl-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,3R,4S)-3-acetamido-N-benzyl-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 71562869) is (2R,3R,4S)-3-acetamido-N-benzyl-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-N-benzyl-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,3R,4S)-3-acetamido-N-benzyl-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)NCc2ccccc2)=C[C@@H]1O.
What is the InChIKey of (2R,3R,4S)-3-acetamido-N-benzyl-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is GTOHCKCQPJHHGS-IHWGESPNSA-N. The full InChI is InChI=1S/C18H24N2O7/c1-10(22)20-15-12(23)7-14(27-17(15)16(25)13(24)9-21)18(26)19-8-11-5-3-2-4-6-11/h2-7,12-13,15-17,21,23-25H,8-9H2,1H3,(H,19,26)(H,20,22)/t12-,13+,15+,16+,17+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-N-benzyl-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,3R,4S)-3-acetamido-N-benzyl-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 380.40 g/mol, XLogP of -1.83, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetamido-N-benzyl-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 71562869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).