5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(1-ethoxy-1-oxobutan-2-yl)oxy-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid

C29H38N4O9 — CID 22184894

IUPAC5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(1-ethoxy-1-oxobutan-2-yl)oxy-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)C(CC)Oc1cc(C(=O)NC(CCC(=O)O)C(=O)N2CCN(C(=O)OCC)CC2)nc2cc(C)ccc12
InChIInChI=1S/C29H38N4O9/c1-5-23(28(38)40-6-2)42-24-17-22(30-21-16-18(4)8-9-19(21)24)26(36)31-20(10-11-25(34)35)27(37)32-12-14-33(15-13-32)29(39)41-7-3/h8-9,16-17,20,23H,5-7,10-15H2,1-4H3,(H,31,36)(H,34,35)
InChIKeyPUWJTDRYNFGMBZ-UHFFFAOYSA-N
MW586.64 g/mol
LogP2.53
Rot. Bonds12

About 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(1-ethoxy-1-oxobutan-2-yl)oxy-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid

5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(1-ethoxy-1-oxobutan-2-yl)oxy-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 22184894) has the molecular formula C29H38N4O9 and a molecular weight of 586.64 g/mol. Its IUPAC name is 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(1-ethoxy-1-oxobutan-2-yl)oxy-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(1-ethoxy-1-oxobutan-2-yl)oxy-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid
PubChem CID22184894
Molecular FormulaC29H38N4O9
Molecular Weight586.64 g/mol
Exact Mass586.26
IUPAC Name5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(1-ethoxy-1-oxobutan-2-yl)oxy-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)C(CC)Oc1cc(C(=O)NC(CCC(=O)O)C(=O)N2CCN(C(=O)OCC)CC2)nc2cc(C)ccc12
InChIInChI=1S/C29H38N4O9/c1-5-23(28(38)40-6-2)42-24-17-22(30-21-16-18(4)8-9-19(21)24)26(36)31-20(10-11-25(34)35)27(37)32-12-14-33(15-13-32)29(39)41-7-3/h8-9,16-17,20,23H,5-7,10-15H2,1-4H3,(H,31,36)(H,34,35)
InChIKeyPUWJTDRYNFGMBZ-UHFFFAOYSA-N
XLogP2.53
TPSA164.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.64
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid
CID 25175046
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid
CID 68599310
(2S)-1-[2-[2-[[(2S)-4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]pyrrolidine-2-carboxylic acid
CID 25175217
4-[[4-(carboxymethoxy)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 22017501
(2R)-1-[2-[2-[[(2S)-4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]piperidine-2-carboxylic acid
CID 68600415
(2S)-1-[2-[2-[[(2S)-4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]-2-methylpyrrolidine-2-carboxylic acid
CID 68597825
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid
CID 68600277
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid
CID 68602029
4-[[4-[2-[4-(cyclopropylcarbamoyl)piperidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 68602804
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid
CID 68601037
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid
CID 68598180
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid
CID 25174716

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(1-ethoxy-1-oxobutan-2-yl)oxy-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(1-ethoxy-1-oxobutan-2-yl)oxy-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid (CID 22184894) is 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(1-ethoxy-1-oxobutan-2-yl)oxy-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(1-ethoxy-1-oxobutan-2-yl)oxy-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(1-ethoxy-1-oxobutan-2-yl)oxy-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid is CCOC(=O)C(CC)Oc1cc(C(=O)NC(CCC(=O)O)C(=O)N2CCN(C(=O)OCC)CC2)nc2cc(C)ccc12.
What is the InChIKey of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(1-ethoxy-1-oxobutan-2-yl)oxy-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is PUWJTDRYNFGMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O9/c1-5-23(28(38)40-6-2)42-24-17-22(30-21-16-18(4)8-9-19(21)24)26(36)31-20(10-11-25(34)35)27(37)32-12-14-33(15-13-32)29(39)41-7-3/h8-9,16-17,20,23H,5-7,10-15H2,1-4H3,(H,31,36)(H,34,35).
What are the key properties of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(1-ethoxy-1-oxobutan-2-yl)oxy-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid?
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(1-ethoxy-1-oxobutan-2-yl)oxy-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 586.64 g/mol, XLogP of 2.53, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(1-ethoxy-1-oxobutan-2-yl)oxy-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22184894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).