[(2R,5R)-3-acetyloxy-5-[[5-cyano-6-(4-methylphenyl)sulfanylpyridine-3-carbonyl]carbamoylamino]oxolan-2-yl]methyl acetate

C24H24N4O7S — CID 53486713

IUPAC[(2R,5R)-3-acetyloxy-5-[[5-cyano-6-(4-methylphenyl)sulfanylpyridine-3-carbonyl]carbamoylamino]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](NC(=O)NC(=O)c2cnc(Sc3ccc(C)cc3)c(C#N)c2)CC1OC(C)=O
InChIInChI=1S/C24H24N4O7S/c1-13-4-6-18(7-5-13)36-23-16(10-25)8-17(11-26-23)22(31)28-24(32)27-21-9-19(34-15(3)30)20(35-21)12-33-14(2)29/h4-8,11,19-21H,9,12H2,1-3H3,(H2,27,28,31,32)/t19?,20-,21-/m1/s1
InChIKeyDBUCXGNFPBSEJN-RWLBOTFQSA-N
MW512.54 g/mol
LogP2.46
Rot. Bonds7

About [(2R,5R)-3-acetyloxy-5-[[5-cyano-6-(4-methylphenyl)sulfanylpyridine-3-carbonyl]carbamoylamino]oxolan-2-yl]methyl acetate

[(2R,5R)-3-acetyloxy-5-[[5-cyano-6-(4-methylphenyl)sulfanylpyridine-3-carbonyl]carbamoylamino]oxolan-2-yl]methyl acetate (PubChem CID 53486713) has the molecular formula C24H24N4O7S and a molecular weight of 512.54 g/mol. Its IUPAC name is [(2R,5R)-3-acetyloxy-5-[[5-cyano-6-(4-methylphenyl)sulfanylpyridine-3-carbonyl]carbamoylamino]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,5R)-3-acetyloxy-5-[[5-cyano-6-(4-methylphenyl)sulfanylpyridine-3-carbonyl]carbamoylamino]oxolan-2-yl]methyl acetate
PubChem CID53486713
Molecular FormulaC24H24N4O7S
Molecular Weight512.54 g/mol
Exact Mass512.14
IUPAC Name[(2R,5R)-3-acetyloxy-5-[[5-cyano-6-(4-methylphenyl)sulfanylpyridine-3-carbonyl]carbamoylamino]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](NC(=O)NC(=O)c2cnc(Sc3ccc(C)cc3)c(C#N)c2)CC1OC(C)=O
InChIInChI=1S/C24H24N4O7S/c1-13-4-6-18(7-5-13)36-23-16(10-25)8-17(11-26-23)22(31)28-24(32)27-21-9-19(34-15(3)30)20(35-21)12-33-14(2)29/h4-8,11,19-21H,9,12H2,1-3H3,(H2,27,28,31,32)/t19?,20-,21-/m1/s1
InChIKeyDBUCXGNFPBSEJN-RWLBOTFQSA-N
XLogP2.46
TPSA156.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 52.46
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-(4-methylphenyl)sulfanylpyridine-3-carbonyl]carbamoylamino]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,5R)-3-acetyloxy-5-[[5-cyano-6-(4-methylphenyl)sulfanylpyridine-3-carbonyl]carbamoylamino]oxolan-2-yl]methyl acetate (CID 53486713) is [(2R,5R)-3-acetyloxy-5-[[5-cyano-6-(4-methylphenyl)sulfanylpyridine-3-carbonyl]carbamoylamino]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,5R)-3-acetyloxy-5-[[5-cyano-6-(4-methylphenyl)sulfanylpyridine-3-carbonyl]carbamoylamino]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,5R)-3-acetyloxy-5-[[5-cyano-6-(4-methylphenyl)sulfanylpyridine-3-carbonyl]carbamoylamino]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](NC(=O)NC(=O)c2cnc(Sc3ccc(C)cc3)c(C#N)c2)CC1OC(C)=O.
What is the InChIKey of [(2R,5R)-3-acetyloxy-5-[[5-cyano-6-(4-methylphenyl)sulfanylpyridine-3-carbonyl]carbamoylamino]oxolan-2-yl]methyl acetate?
The InChIKey is DBUCXGNFPBSEJN-RWLBOTFQSA-N. The full InChI is InChI=1S/C24H24N4O7S/c1-13-4-6-18(7-5-13)36-23-16(10-25)8-17(11-26-23)22(31)28-24(32)27-21-9-19(34-15(3)30)20(35-21)12-33-14(2)29/h4-8,11,19-21H,9,12H2,1-3H3,(H2,27,28,31,32)/t19?,20-,21-/m1/s1.
What are the key properties of [(2R,5R)-3-acetyloxy-5-[[5-cyano-6-(4-methylphenyl)sulfanylpyridine-3-carbonyl]carbamoylamino]oxolan-2-yl]methyl acetate?
[(2R,5R)-3-acetyloxy-5-[[5-cyano-6-(4-methylphenyl)sulfanylpyridine-3-carbonyl]carbamoylamino]oxolan-2-yl]methyl acetate has a molecular weight of 512.54 g/mol, XLogP of 2.46, 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-(4-methylphenyl)sulfanylpyridine-3-carbonyl]carbamoylamino]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 53486713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).