methyl 2-[[6-[6-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-sulfanylpropanoate

C20H22N4O6S2 — CID 58451975

IUPACmethyl 2-[[6-[6-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-sulfanylpropanoate
SMILESCOC(=O)C(CS)NC(=O)c1cccc(-c2cccc(C(=O)NC(CS)C(=O)OC)n2)n1
InChIInChI=1S/C20H22N4O6S2/c1-29-19(27)15(9-31)23-17(25)13-7-3-5-11(21-13)12-6-4-8-14(22-12)18(26)24-16(10-32)20(28)30-2/h3-8,15-16,31-32H,9-10H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyRHAPYIZZDRCTKK-UHFFFAOYSA-N
MW478.55 g/mol
LogP0.55
Rot. Bonds9

About methyl 2-[[6-[6-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-sulfanylpropanoate

methyl 2-[[6-[6-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-sulfanylpropanoate (PubChem CID 58451975) has the molecular formula C20H22N4O6S2 and a molecular weight of 478.55 g/mol. Its IUPAC name is methyl 2-[[6-[6-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[6-[6-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-sulfanylpropanoate
PubChem CID58451975
Molecular FormulaC20H22N4O6S2
Molecular Weight478.55 g/mol
Exact Mass478.10
IUPAC Namemethyl 2-[[6-[6-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-sulfanylpropanoate
SMILESCOC(=O)C(CS)NC(=O)c1cccc(-c2cccc(C(=O)NC(CS)C(=O)OC)n2)n1
InChIInChI=1S/C20H22N4O6S2/c1-29-19(27)15(9-31)23-17(25)13-7-3-5-11(21-13)12-6-4-8-14(22-12)18(26)24-16(10-32)20(28)30-2/h3-8,15-16,31-32H,9-10H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyRHAPYIZZDRCTKK-UHFFFAOYSA-N
XLogP0.55
TPSA136.58 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-[6-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-sulfanylpropanoate?
The IUPAC name of methyl 2-[[6-[6-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-sulfanylpropanoate (CID 58451975) is methyl 2-[[6-[6-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-sulfanylpropanoate.
What is the SMILES notation for methyl 2-[[6-[6-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-sulfanylpropanoate?
The canonical SMILES for methyl 2-[[6-[6-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-sulfanylpropanoate is COC(=O)C(CS)NC(=O)c1cccc(-c2cccc(C(=O)NC(CS)C(=O)OC)n2)n1.
What is the InChIKey of methyl 2-[[6-[6-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-sulfanylpropanoate?
The InChIKey is RHAPYIZZDRCTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6S2/c1-29-19(27)15(9-31)23-17(25)13-7-3-5-11(21-13)12-6-4-8-14(22-12)18(26)24-16(10-32)20(28)30-2/h3-8,15-16,31-32H,9-10H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of methyl 2-[[6-[6-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-sulfanylpropanoate?
methyl 2-[[6-[6-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-sulfanylpropanoate has a molecular weight of 478.55 g/mol, XLogP of 0.55, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-[6-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-sulfanylpropanoate is sourced from PubChem (CID 58451975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).