4-[[4-(1-ethoxycarbonylcyclobutyl)oxy-6-methylsulfanylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

C30H38N4O9S — CID 22185058

IUPAC4-[[4-(1-ethoxycarbonylcyclobutyl)oxy-6-methylsulfanylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OC3(C(=O)OCC)CCC3)c3cc(SC)ccc3n2)CC1
InChIInChI=1S/C30H38N4O9S/c1-4-41-28(39)30(11-6-12-30)43-24-18-23(31-21-8-7-19(44-3)17-20(21)24)26(37)32-22(9-10-25(35)36)27(38)33-13-15-34(16-14-33)29(40)42-5-2/h7-8,17-18,22H,4-6,9-16H2,1-3H3,(H,32,37)(H,35,36)
InChIKeyHYXCCCBZYYZXOZ-UHFFFAOYSA-N
MW630.72 g/mol
LogP3.09
Rot. Bonds12

About 4-[[4-(1-ethoxycarbonylcyclobutyl)oxy-6-methylsulfanylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

4-[[4-(1-ethoxycarbonylcyclobutyl)oxy-6-methylsulfanylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 22185058) has the molecular formula C30H38N4O9S and a molecular weight of 630.72 g/mol. Its IUPAC name is 4-[[4-(1-ethoxycarbonylcyclobutyl)oxy-6-methylsulfanylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[4-(1-ethoxycarbonylcyclobutyl)oxy-6-methylsulfanylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
PubChem CID22185058
Molecular FormulaC30H38N4O9S
Molecular Weight630.72 g/mol
Exact Mass630.24
IUPAC Name4-[[4-(1-ethoxycarbonylcyclobutyl)oxy-6-methylsulfanylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OC3(C(=O)OCC)CCC3)c3cc(SC)ccc3n2)CC1
InChIInChI=1S/C30H38N4O9S/c1-4-41-28(39)30(11-6-12-30)43-24-18-23(31-21-8-7-19(44-3)17-20(21)24)26(37)32-22(9-10-25(35)36)27(38)33-13-15-34(16-14-33)29(40)42-5-2/h7-8,17-18,22H,4-6,9-16H2,1-3H3,(H,32,37)(H,35,36)
InChIKeyHYXCCCBZYYZXOZ-UHFFFAOYSA-N
XLogP3.09
TPSA164.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.72
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

ethyl 4-[2-[[6,7-dichloro-4-(1-ethoxycarbonylcyclobutyl)oxyquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate
CID 22185034
1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-chloro-6-methoxyquinolin-4-yl]oxycyclobutane-1-carboxylic acid
CID 22185002
1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-5-fluoro-6-methylquinolin-4-yl]oxycyclobutane-1-carboxylic acid
CID 22185091
1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-(hydroxymethyl)quinolin-4-yl]oxycyclobutane-1-carboxylic acid
CID 22184976
1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-propoxyquinolin-4-yl]oxycyclobutane-1-carboxylic acid
CID 10211113
4-[[4-(carboxymethoxy)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 22017501
(4S)-4-[[5-(1-ethoxycarbonylcyclobutyl)oxy-1-(2-ethylphenyl)pyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 66920224
(4S)-4-[[1-(2-chlorophenyl)-5-(1-ethoxycarbonylcyclobutyl)oxypyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 66920128
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(4-methoxycarbonylquinoline-2-carbonyl)amino]-5-oxopentanoic acid
CID 22184822
4-[[4-[(E)-2-carboxyethenyl]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 22185097
4-[[4-(carboxymethylcarbamoyl)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 22184784
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(1-ethoxy-1-oxobutan-2-yl)oxy-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid
CID 22184894

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1-ethoxycarbonylcyclobutyl)oxy-6-methylsulfanylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The IUPAC name of 4-[[4-(1-ethoxycarbonylcyclobutyl)oxy-6-methylsulfanylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (CID 22185058) is 4-[[4-(1-ethoxycarbonylcyclobutyl)oxy-6-methylsulfanylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.
What is the SMILES notation for 4-[[4-(1-ethoxycarbonylcyclobutyl)oxy-6-methylsulfanylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The canonical SMILES for 4-[[4-(1-ethoxycarbonylcyclobutyl)oxy-6-methylsulfanylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OC3(C(=O)OCC)CCC3)c3cc(SC)ccc3n2)CC1.
What is the InChIKey of 4-[[4-(1-ethoxycarbonylcyclobutyl)oxy-6-methylsulfanylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The InChIKey is HYXCCCBZYYZXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O9S/c1-4-41-28(39)30(11-6-12-30)43-24-18-23(31-21-8-7-19(44-3)17-20(21)24)26(37)32-22(9-10-25(35)36)27(38)33-13-15-34(16-14-33)29(40)42-5-2/h7-8,17-18,22H,4-6,9-16H2,1-3H3,(H,32,37)(H,35,36).
What are the key properties of 4-[[4-(1-ethoxycarbonylcyclobutyl)oxy-6-methylsulfanylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
4-[[4-(1-ethoxycarbonylcyclobutyl)oxy-6-methylsulfanylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 630.72 g/mol, XLogP of 3.09, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1-ethoxycarbonylcyclobutyl)oxy-6-methylsulfanylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 22185058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).