methyl 2-[[2-[3-[(1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]-3-methylsulfanylpropanoate

C22H26N4O6S2 — CID 147479342

IUPACmethyl 2-[[2-[3-[(1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]-3-methylsulfanylpropanoate
SMILESCOC(=O)C(CSC)NC(=O)c1cccnc1-c1ncccc1C(=O)NC(CSC)C(=O)OC
InChIInChI=1S/C22H26N4O6S2/c1-31-21(29)15(11-33-3)25-19(27)13-7-5-9-23-17(13)18-14(8-6-10-24-18)20(28)26-16(12-34-4)22(30)32-2/h5-10,15-16H,11-12H2,1-4H3,(H,25,27)(H,26,28)
InChIKeyFDHYROFQISUMEL-UHFFFAOYSA-N
MW506.61 g/mol
LogP1.41
Rot. Bonds11

About methyl 2-[[2-[3-[(1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]-3-methylsulfanylpropanoate

methyl 2-[[2-[3-[(1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]-3-methylsulfanylpropanoate (PubChem CID 147479342) has the molecular formula C22H26N4O6S2 and a molecular weight of 506.61 g/mol. Its IUPAC name is methyl 2-[[2-[3-[(1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]-3-methylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[3-[(1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]-3-methylsulfanylpropanoate
PubChem CID147479342
Molecular FormulaC22H26N4O6S2
Molecular Weight506.61 g/mol
Exact Mass506.13
IUPAC Namemethyl 2-[[2-[3-[(1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]-3-methylsulfanylpropanoate
SMILESCOC(=O)C(CSC)NC(=O)c1cccnc1-c1ncccc1C(=O)NC(CSC)C(=O)OC
InChIInChI=1S/C22H26N4O6S2/c1-31-21(29)15(11-33-3)25-19(27)13-7-5-9-23-17(13)18-14(8-6-10-24-18)20(28)26-16(12-34-4)22(30)32-2/h5-10,15-16H,11-12H2,1-4H3,(H,25,27)(H,26,28)
InChIKeyFDHYROFQISUMEL-UHFFFAOYSA-N
XLogP1.41
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[[2-[3-[(1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]-3-methylsulfanylpropanoate with MolForge

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Related Compounds

methyl 2-[(2-ethylsulfanylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoate
CID 4662925
methyl 3-hydroxy-2-[(2-methoxypyridine-3-carbonyl)amino]propanoate
CID 43423436
methyl 2-[(2-chloropyridine-3-carbonyl)amino]pentanoate
CID 102561066
methyl 2-[(2-bromopyridine-3-carbonyl)amino]-4-methylpentanoate
CID 103752237
methyl (2S)-2-[[2-[[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 10864915
methyl 3-hydroxy-2-(quinoline-5-carbonylamino)propanoate
CID 43422482
N-(2-methylsulfanylethyl)-2-[3-(2-methylsulfanylethylcarbamoyl)-2-pyridinyl]pyridine-3-carboxamide
CID 58451928
methyl 2-[(4-aminobenzoyl)amino]-3-methylsulfanylpropanoate
CID 20624141
ethyl (2R)-3-methylsulfanyl-2-[(2-phenylbenzoyl)amino]propanoate
CID 67365397
methyl 2-[(4-bromo-3-methoxybenzoyl)amino]-3-methylsulfanylpropanoate
CID 20624210
methyl (2R)-2-acetamido-3-methylsulfanylpropanoate
CID 13059384
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55494786

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3-[(1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]-3-methylsulfanylpropanoate?
The IUPAC name of methyl 2-[[2-[3-[(1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]-3-methylsulfanylpropanoate (CID 147479342) is methyl 2-[[2-[3-[(1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]-3-methylsulfanylpropanoate.
What is the SMILES notation for methyl 2-[[2-[3-[(1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]-3-methylsulfanylpropanoate?
The canonical SMILES for methyl 2-[[2-[3-[(1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]-3-methylsulfanylpropanoate is COC(=O)C(CSC)NC(=O)c1cccnc1-c1ncccc1C(=O)NC(CSC)C(=O)OC.
What is the InChIKey of methyl 2-[[2-[3-[(1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]-3-methylsulfanylpropanoate?
The InChIKey is FDHYROFQISUMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O6S2/c1-31-21(29)15(11-33-3)25-19(27)13-7-5-9-23-17(13)18-14(8-6-10-24-18)20(28)26-16(12-34-4)22(30)32-2/h5-10,15-16H,11-12H2,1-4H3,(H,25,27)(H,26,28).
What are the key properties of methyl 2-[[2-[3-[(1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]-3-methylsulfanylpropanoate?
methyl 2-[[2-[3-[(1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]-3-methylsulfanylpropanoate has a molecular weight of 506.61 g/mol, XLogP of 1.41, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[3-[(1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]-3-methylsulfanylpropanoate is sourced from PubChem (CID 147479342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).