4-[[4-(2-carboxypropan-2-yloxy)-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

C27H34N4O9 — CID 16741348

IUPAC4-[[4-(2-carboxypropan-2-yloxy)-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OC(C)(C)C(=O)O)c3ccc(C)cc3n2)CC1
InChIInChI=1S/C27H34N4O9/c1-5-39-26(38)31-12-10-30(11-13-31)24(35)18(8-9-22(32)33)29-23(34)20-15-21(40-27(3,4)25(36)37)17-7-6-16(2)14-19(17)28-20/h6-7,14-15,18H,5,8-13H2,1-4H3,(H,29,34)(H,32,33)(H,36,37)
InChIKeyMCBLPJPMVOVJCO-UHFFFAOYSA-N
MW558.59 g/mol
LogP2.05
Rot. Bonds10

About 4-[[4-(2-carboxypropan-2-yloxy)-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

4-[[4-(2-carboxypropan-2-yloxy)-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 16741348) has the molecular formula C27H34N4O9 and a molecular weight of 558.59 g/mol. Its IUPAC name is 4-[[4-(2-carboxypropan-2-yloxy)-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[4-(2-carboxypropan-2-yloxy)-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
PubChem CID16741348
Molecular FormulaC27H34N4O9
Molecular Weight558.59 g/mol
Exact Mass558.23
IUPAC Name4-[[4-(2-carboxypropan-2-yloxy)-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OC(C)(C)C(=O)O)c3ccc(C)cc3n2)CC1
InChIInChI=1S/C27H34N4O9/c1-5-39-26(38)31-12-10-30(11-13-31)24(35)18(8-9-22(32)33)29-23(34)20-15-21(40-27(3,4)25(36)37)17-7-6-16(2)14-19(17)28-20/h6-7,14-15,18H,5,8-13H2,1-4H3,(H,29,34)(H,32,33)(H,36,37)
InChIKeyMCBLPJPMVOVJCO-UHFFFAOYSA-N
XLogP2.05
TPSA175.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.59
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-carboxypropan-2-yloxy)-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The IUPAC name of 4-[[4-(2-carboxypropan-2-yloxy)-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (CID 16741348) is 4-[[4-(2-carboxypropan-2-yloxy)-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.
What is the SMILES notation for 4-[[4-(2-carboxypropan-2-yloxy)-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The canonical SMILES for 4-[[4-(2-carboxypropan-2-yloxy)-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OC(C)(C)C(=O)O)c3ccc(C)cc3n2)CC1.
What is the InChIKey of 4-[[4-(2-carboxypropan-2-yloxy)-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The InChIKey is MCBLPJPMVOVJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O9/c1-5-39-26(38)31-12-10-30(11-13-31)24(35)18(8-9-22(32)33)29-23(34)20-15-21(40-27(3,4)25(36)37)17-7-6-16(2)14-19(17)28-20/h6-7,14-15,18H,5,8-13H2,1-4H3,(H,29,34)(H,32,33)(H,36,37).
What are the key properties of 4-[[4-(2-carboxypropan-2-yloxy)-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
4-[[4-(2-carboxypropan-2-yloxy)-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 558.59 g/mol, XLogP of 2.05, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-carboxypropan-2-yloxy)-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 16741348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).