5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid

C28H30N4O7 — CID 66651767

IUPAC5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(-c3ccoc3)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C28H30N4O7/c1-2-39-28(37)32-13-11-31(12-14-32)27(36)22(8-9-25(33)34)30-26(35)24-17-21(20-10-15-38-18-20)16-23(29-24)19-6-4-3-5-7-19/h3-7,10,15-18,22H,2,8-9,11-14H2,1H3,(H,30,35)(H,33,34)
InChIKeyXPURPJLTHKOEEK-UHFFFAOYSA-N
MW534.57 g/mol
LogP3.27
Rot. Bonds9

About 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid

5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 66651767) has the molecular formula C28H30N4O7 and a molecular weight of 534.57 g/mol. Its IUPAC name is 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
PubChem CID66651767
Molecular FormulaC28H30N4O7
Molecular Weight534.57 g/mol
Exact Mass534.21
IUPAC Name5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(-c3ccoc3)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C28H30N4O7/c1-2-39-28(37)32-13-11-31(12-14-32)27(36)22(8-9-25(33)34)30-26(35)24-17-21(20-10-15-38-18-20)16-23(29-24)19-6-4-3-5-7-19/h3-7,10,15-18,22H,2,8-9,11-14H2,1H3,(H,30,35)(H,33,34)
InChIKeyXPURPJLTHKOEEK-UHFFFAOYSA-N
XLogP3.27
TPSA142.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.57
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid (CID 66651767) is 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(-c3ccoc3)cc(-c3ccccc3)n2)CC1.
What is the InChIKey of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is XPURPJLTHKOEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O7/c1-2-39-28(37)32-13-11-31(12-14-32)27(36)22(8-9-25(33)34)30-26(35)24-17-21(20-10-15-38-18-20)16-23(29-24)19-6-4-3-5-7-19/h3-7,10,15-18,22H,2,8-9,11-14H2,1H3,(H,30,35)(H,33,34).
What are the key properties of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 534.57 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 66651767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).