methyl (3R,4R)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate

C23H25N3O7S — CID 126341050

IUPACmethyl (3R,4R)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1ccc([C@@H]2C(C#N)=C(SCC(=O)NC[C@H]3CCCO3)NC(=O)[C@@H]2C(=O)OC)cc1
InChIInChI=1S/C23H25N3O7S/c1-31-22(29)14-7-5-13(6-8-14)18-16(10-24)21(26-20(28)19(18)23(30)32-2)34-12-17(27)25-11-15-4-3-9-33-15/h5-8,15,18-19H,3-4,9,11-12H2,1-2H3,(H,25,27)(H,26,28)/t15-,18-,19-/m1/s1
InChIKeyNNOVQKSFMXMEOW-ATZDWAIDSA-N
MW487.53 g/mol
LogP1.24
Rot. Bonds8

About methyl (3R,4R)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate

methyl (3R,4R)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126341050) has the molecular formula C23H25N3O7S and a molecular weight of 487.53 g/mol. Its IUPAC name is methyl (3R,4R)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID126341050
Molecular FormulaC23H25N3O7S
Molecular Weight487.53 g/mol
Exact Mass487.14
IUPAC Namemethyl (3R,4R)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1ccc([C@@H]2C(C#N)=C(SCC(=O)NC[C@H]3CCCO3)NC(=O)[C@@H]2C(=O)OC)cc1
InChIInChI=1S/C23H25N3O7S/c1-31-22(29)14-7-5-13(6-8-14)18-16(10-24)21(26-20(28)19(18)23(30)32-2)34-12-17(27)25-11-15-4-3-9-33-15/h5-8,15,18-19H,3-4,9,11-12H2,1-2H3,(H,25,27)(H,26,28)/t15-,18-,19-/m1/s1
InChIKeyNNOVQKSFMXMEOW-ATZDWAIDSA-N
XLogP1.24
TPSA143.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (3R,4R)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (3S,4S)-6-benzylsulfanyl-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126310019
methyl (3S,4S)-5-cyano-6-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126324021
methyl (3R,4S)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1337450
methyl (3S,4S)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126324265
methyl (3R,4R)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126324273
methyl 6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 5238750
methyl (3S)-4-(4-chlorophenyl)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126456588
methyl (3S,4S)-5-cyano-4-(4-methoxyphenyl)-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 988723
methyl (3R,4S)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 42485967
methyl (3S,4S)-5-cyano-6-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126154973
2-[[(4R)-4-(3-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 126322865
methyl (3S,4R)-5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126145108

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of methyl (3R,4R)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126341050) is methyl (3R,4R)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl (3R,4R)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl (3R,4R)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate is COC(=O)c1ccc([C@@H]2C(C#N)=C(SCC(=O)NC[C@H]3CCCO3)NC(=O)[C@@H]2C(=O)OC)cc1.
What is the InChIKey of methyl (3R,4R)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is NNOVQKSFMXMEOW-ATZDWAIDSA-N. The full InChI is InChI=1S/C23H25N3O7S/c1-31-22(29)14-7-5-13(6-8-14)18-16(10-24)21(26-20(28)19(18)23(30)32-2)34-12-17(27)25-11-15-4-3-9-33-15/h5-8,15,18-19H,3-4,9,11-12H2,1-2H3,(H,25,27)(H,26,28)/t15-,18-,19-/m1/s1.
What are the key properties of methyl (3R,4R)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate?
methyl (3R,4R)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 487.53 g/mol, XLogP of 1.24, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126341050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).