methyl 2-[[6-[6-[(1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-methylsulfanylpropanoate

C22H26N4O6S2 — CID 58451986

IUPACmethyl 2-[[6-[6-[(1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-methylsulfanylpropanoate
SMILESCOC(=O)C(CSC)NC(=O)c1cccc(-c2cccc(C(=O)NC(CSC)C(=O)OC)n2)n1
InChIInChI=1S/C22H26N4O6S2/c1-31-21(29)17(11-33-3)25-19(27)15-9-5-7-13(23-15)14-8-6-10-16(24-14)20(28)26-18(12-34-4)22(30)32-2/h5-10,17-18H,11-12H2,1-4H3,(H,25,27)(H,26,28)
InChIKeyOWWUKZPNPGMXEN-UHFFFAOYSA-N
MW506.61 g/mol
LogP1.41
Rot. Bonds11

About methyl 2-[[6-[6-[(1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-methylsulfanylpropanoate

methyl 2-[[6-[6-[(1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-methylsulfanylpropanoate (PubChem CID 58451986) has the molecular formula C22H26N4O6S2 and a molecular weight of 506.61 g/mol. Its IUPAC name is methyl 2-[[6-[6-[(1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-methylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[6-[6-[(1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-methylsulfanylpropanoate
PubChem CID58451986
Molecular FormulaC22H26N4O6S2
Molecular Weight506.61 g/mol
Exact Mass506.13
IUPAC Namemethyl 2-[[6-[6-[(1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-methylsulfanylpropanoate
SMILESCOC(=O)C(CSC)NC(=O)c1cccc(-c2cccc(C(=O)NC(CSC)C(=O)OC)n2)n1
InChIInChI=1S/C22H26N4O6S2/c1-31-21(29)17(11-33-3)25-19(27)15-9-5-7-13(23-15)14-8-6-10-16(24-14)20(28)26-18(12-34-4)22(30)32-2/h5-10,17-18H,11-12H2,1-4H3,(H,25,27)(H,26,28)
InChIKeyOWWUKZPNPGMXEN-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-[[6-[6-[(1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-methylsulfanylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-[6-[(1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-methylsulfanylpropanoate?
The IUPAC name of methyl 2-[[6-[6-[(1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-methylsulfanylpropanoate (CID 58451986) is methyl 2-[[6-[6-[(1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-methylsulfanylpropanoate.
What is the SMILES notation for methyl 2-[[6-[6-[(1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-methylsulfanylpropanoate?
The canonical SMILES for methyl 2-[[6-[6-[(1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-methylsulfanylpropanoate is COC(=O)C(CSC)NC(=O)c1cccc(-c2cccc(C(=O)NC(CSC)C(=O)OC)n2)n1.
What is the InChIKey of methyl 2-[[6-[6-[(1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-methylsulfanylpropanoate?
The InChIKey is OWWUKZPNPGMXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O6S2/c1-31-21(29)17(11-33-3)25-19(27)15-9-5-7-13(23-15)14-8-6-10-16(24-14)20(28)26-18(12-34-4)22(30)32-2/h5-10,17-18H,11-12H2,1-4H3,(H,25,27)(H,26,28).
What are the key properties of methyl 2-[[6-[6-[(1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-methylsulfanylpropanoate?
methyl 2-[[6-[6-[(1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-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-[[6-[6-[(1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-methylsulfanylpropanoate is sourced from PubChem (CID 58451986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).