[(2R,5R)-3-acetyloxy-5-[(5-cyano-6-phenylsulfanylpyridine-3-carbonyl)carbamoylamino]oxolan-2-yl]methyl acetate

C23H22N4O7S — CID 53486712

IUPAC[(2R,5R)-3-acetyloxy-5-[(5-cyano-6-phenylsulfanylpyridine-3-carbonyl)carbamoylamino]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](NC(=O)NC(=O)c2cnc(Sc3ccccc3)c(C#N)c2)CC1OC(C)=O
InChIInChI=1S/C23H22N4O7S/c1-13(28)32-12-19-18(33-14(2)29)9-20(34-19)26-23(31)27-21(30)16-8-15(10-24)22(25-11-16)35-17-6-4-3-5-7-17/h3-8,11,18-20H,9,12H2,1-2H3,(H2,26,27,30,31)/t18?,19-,20-/m1/s1
InChIKeyXSIOMAQAJZWQMA-FXJNCMGBSA-N
MW498.52 g/mol
LogP2.15
Rot. Bonds7

About [(2R,5R)-3-acetyloxy-5-[(5-cyano-6-phenylsulfanylpyridine-3-carbonyl)carbamoylamino]oxolan-2-yl]methyl acetate

[(2R,5R)-3-acetyloxy-5-[(5-cyano-6-phenylsulfanylpyridine-3-carbonyl)carbamoylamino]oxolan-2-yl]methyl acetate (PubChem CID 53486712) has the molecular formula C23H22N4O7S and a molecular weight of 498.52 g/mol. Its IUPAC name is [(2R,5R)-3-acetyloxy-5-[(5-cyano-6-phenylsulfanylpyridine-3-carbonyl)carbamoylamino]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,5R)-3-acetyloxy-5-[(5-cyano-6-phenylsulfanylpyridine-3-carbonyl)carbamoylamino]oxolan-2-yl]methyl acetate
PubChem CID53486712
Molecular FormulaC23H22N4O7S
Molecular Weight498.52 g/mol
Exact Mass498.12
IUPAC Name[(2R,5R)-3-acetyloxy-5-[(5-cyano-6-phenylsulfanylpyridine-3-carbonyl)carbamoylamino]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](NC(=O)NC(=O)c2cnc(Sc3ccccc3)c(C#N)c2)CC1OC(C)=O
InChIInChI=1S/C23H22N4O7S/c1-13(28)32-12-19-18(33-14(2)29)9-20(34-19)26-23(31)27-21(30)16-8-15(10-24)22(25-11-16)35-17-6-4-3-5-7-17/h3-8,11,18-20H,9,12H2,1-2H3,(H2,26,27,30,31)/t18?,19-,20-/m1/s1
InChIKeyXSIOMAQAJZWQMA-FXJNCMGBSA-N
XLogP2.15
TPSA156.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-3-acetyloxy-5-[(5-cyano-6-phenylsulfanylpyridine-3-carbonyl)carbamoylamino]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,5R)-3-acetyloxy-5-[(5-cyano-6-phenylsulfanylpyridine-3-carbonyl)carbamoylamino]oxolan-2-yl]methyl acetate (CID 53486712) is [(2R,5R)-3-acetyloxy-5-[(5-cyano-6-phenylsulfanylpyridine-3-carbonyl)carbamoylamino]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,5R)-3-acetyloxy-5-[(5-cyano-6-phenylsulfanylpyridine-3-carbonyl)carbamoylamino]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,5R)-3-acetyloxy-5-[(5-cyano-6-phenylsulfanylpyridine-3-carbonyl)carbamoylamino]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](NC(=O)NC(=O)c2cnc(Sc3ccccc3)c(C#N)c2)CC1OC(C)=O.
What is the InChIKey of [(2R,5R)-3-acetyloxy-5-[(5-cyano-6-phenylsulfanylpyridine-3-carbonyl)carbamoylamino]oxolan-2-yl]methyl acetate?
The InChIKey is XSIOMAQAJZWQMA-FXJNCMGBSA-N. The full InChI is InChI=1S/C23H22N4O7S/c1-13(28)32-12-19-18(33-14(2)29)9-20(34-19)26-23(31)27-21(30)16-8-15(10-24)22(25-11-16)35-17-6-4-3-5-7-17/h3-8,11,18-20H,9,12H2,1-2H3,(H2,26,27,30,31)/t18?,19-,20-/m1/s1.
What are the key properties of [(2R,5R)-3-acetyloxy-5-[(5-cyano-6-phenylsulfanylpyridine-3-carbonyl)carbamoylamino]oxolan-2-yl]methyl acetate?
[(2R,5R)-3-acetyloxy-5-[(5-cyano-6-phenylsulfanylpyridine-3-carbonyl)carbamoylamino]oxolan-2-yl]methyl acetate has a molecular weight of 498.52 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-3-acetyloxy-5-[(5-cyano-6-phenylsulfanylpyridine-3-carbonyl)carbamoylamino]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 53486712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).