4-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl-[2-(5-methylidene-2H-pyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid

C18H23N3O4 — CID 146416271

IUPAC4-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl-[2-(5-methylidene-2H-pyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid
SMILESC=C1C=CCN1CCN(CCN1C(=C)C=CC1=O)C(=O)CCC(=O)O
InChIInChI=1S/C18H23N3O4/c1-14-4-3-9-19(14)10-11-20(16(22)7-8-18(24)25)12-13-21-15(2)5-6-17(21)23/h3-6H,1-2,7-13H2,(H,24,25)
InChIKeySLJCPNRMWUEMIH-UHFFFAOYSA-N
MW345.40 g/mol
LogP0.98
Rot. Bonds9

About 4-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl-[2-(5-methylidene-2H-pyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid

4-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl-[2-(5-methylidene-2H-pyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid (PubChem CID 146416271) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 4-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl-[2-(5-methylidene-2H-pyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl-[2-(5-methylidene-2H-pyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid
PubChem CID146416271
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name4-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl-[2-(5-methylidene-2H-pyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid
SMILESC=C1C=CCN1CCN(CCN1C(=C)C=CC1=O)C(=O)CCC(=O)O
InChIInChI=1S/C18H23N3O4/c1-14-4-3-9-19(14)10-11-20(16(22)7-8-18(24)25)12-13-21-15(2)5-6-17(21)23/h3-6H,1-2,7-13H2,(H,24,25)
InChIKeySLJCPNRMWUEMIH-UHFFFAOYSA-N
XLogP0.98
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[Bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid
CID 77106255
4-(2-Methylidene-5-oxopyrrol-1-yl)butanoic acid
CID 126589476
4-[Bis[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid
CID 146416243
4-[4-(2,5-Dioxopyrrol-1-yl)butyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid
CID 167360810
4-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(5-oxo-2H-pyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid
CID 169683107
4-[Methyl-(1-methyl-6-oxopyridine-2-carbonyl)amino]butanoic acid
CID 120513926
4-[3-(2-Methylidene-5-oxopyrrol-1-yl)propylamino]-4-oxobutanoic acid
CID 158077530

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl-[2-(5-methylidene-2H-pyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl-[2-(5-methylidene-2H-pyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid (CID 146416271) is 4-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl-[2-(5-methylidene-2H-pyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl-[2-(5-methylidene-2H-pyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl-[2-(5-methylidene-2H-pyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid is C=C1C=CCN1CCN(CCN1C(=C)C=CC1=O)C(=O)CCC(=O)O.
What is the InChIKey of 4-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl-[2-(5-methylidene-2H-pyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid?
The InChIKey is SLJCPNRMWUEMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-14-4-3-9-19(14)10-11-20(16(22)7-8-18(24)25)12-13-21-15(2)5-6-17(21)23/h3-6H,1-2,7-13H2,(H,24,25).
What are the key properties of 4-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl-[2-(5-methylidene-2H-pyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid?
4-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl-[2-(5-methylidene-2H-pyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid has a molecular weight of 345.40 g/mol, XLogP of 0.98, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl-[2-(5-methylidene-2H-pyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 146416271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).