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

C24H30N4O6S2 — CID 58452003

IUPACethyl 2-[[6-[6-[(1-ethoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-methylsulfanylpropanoate
SMILESCCOC(=O)C(CSC)NC(=O)c1cccc(-c2cccc(C(=O)NC(CSC)C(=O)OCC)n2)n1
InChIInChI=1S/C24H30N4O6S2/c1-5-33-23(31)19(13-35-3)27-21(29)17-11-7-9-15(25-17)16-10-8-12-18(26-16)22(30)28-20(14-36-4)24(32)34-6-2/h7-12,19-20H,5-6,13-14H2,1-4H3,(H,27,29)(H,28,30)
InChIKeyVUYTUQDAXVLHBJ-UHFFFAOYSA-N
MW534.66 g/mol
LogP2.19
Rot. Bonds13

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

ethyl 2-[[6-[6-[(1-ethoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-methylsulfanylpropanoate (PubChem CID 58452003) has the molecular formula C24H30N4O6S2 and a molecular weight of 534.66 g/mol. Its IUPAC name is ethyl 2-[[6-[6-[(1-ethoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-methylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[6-[6-[(1-ethoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-methylsulfanylpropanoate
PubChem CID58452003
Molecular FormulaC24H30N4O6S2
Molecular Weight534.66 g/mol
Exact Mass534.16
IUPAC Nameethyl 2-[[6-[6-[(1-ethoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-methylsulfanylpropanoate
SMILESCCOC(=O)C(CSC)NC(=O)c1cccc(-c2cccc(C(=O)NC(CSC)C(=O)OCC)n2)n1
InChIInChI=1S/C24H30N4O6S2/c1-5-33-23(31)19(13-35-3)27-21(29)17-11-7-9-15(25-17)16-10-8-12-18(26-16)22(30)28-20(14-36-4)24(32)34-6-2/h7-12,19-20H,5-6,13-14H2,1-4H3,(H,27,29)(H,28,30)
InChIKeyVUYTUQDAXVLHBJ-UHFFFAOYSA-N
XLogP2.19
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-[6-[(1-ethoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-methylsulfanylpropanoate?
The IUPAC name of ethyl 2-[[6-[6-[(1-ethoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-methylsulfanylpropanoate (CID 58452003) is ethyl 2-[[6-[6-[(1-ethoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-methylsulfanylpropanoate.
What is the SMILES notation for ethyl 2-[[6-[6-[(1-ethoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-methylsulfanylpropanoate?
The canonical SMILES for ethyl 2-[[6-[6-[(1-ethoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-methylsulfanylpropanoate is CCOC(=O)C(CSC)NC(=O)c1cccc(-c2cccc(C(=O)NC(CSC)C(=O)OCC)n2)n1.
What is the InChIKey of ethyl 2-[[6-[6-[(1-ethoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-methylsulfanylpropanoate?
The InChIKey is VUYTUQDAXVLHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O6S2/c1-5-33-23(31)19(13-35-3)27-21(29)17-11-7-9-15(25-17)16-10-8-12-18(26-16)22(30)28-20(14-36-4)24(32)34-6-2/h7-12,19-20H,5-6,13-14H2,1-4H3,(H,27,29)(H,28,30).
What are the key properties of ethyl 2-[[6-[6-[(1-ethoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-methylsulfanylpropanoate?
ethyl 2-[[6-[6-[(1-ethoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-methylsulfanylpropanoate has a molecular weight of 534.66 g/mol, XLogP of 2.19, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-[6-[(1-ethoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]-3-methylsulfanylpropanoate is sourced from PubChem (CID 58452003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).