1-[2-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinolin-4-yl]oxyacetyl]-4,4-difluoropyrrolidine-2-carboxylic acid

C29H33F2N5O10 — CID 68600738

IUPAC1-[2-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinolin-4-yl]oxyacetyl]-4,4-difluoropyrrolidine-2-carboxylic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CC(F)(F)CC3C(=O)O)c3ccccc3n2)CC1
InChIInChI=1S/C29H33F2N5O10/c1-2-45-28(44)35-11-9-34(10-12-35)26(41)19(7-8-24(38)39)33-25(40)20-13-22(17-5-3-4-6-18(17)32-20)46-15-23(37)36-16-29(30,31)14-21(36)27(42)43/h3-6,13,19,21H,2,7-12,14-16H2,1H3,(H,33,40)(H,38,39)(H,42,43)
InChIKeySRPVQFIMLLXYME-UHFFFAOYSA-N
MW649.60 g/mol
LogP1.20
Rot. Bonds11

About 1-[2-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinolin-4-yl]oxyacetyl]-4,4-difluoropyrrolidine-2-carboxylic acid

1-[2-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinolin-4-yl]oxyacetyl]-4,4-difluoropyrrolidine-2-carboxylic acid (PubChem CID 68600738) has the molecular formula C29H33F2N5O10 and a molecular weight of 649.60 g/mol. Its IUPAC name is 1-[2-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinolin-4-yl]oxyacetyl]-4,4-difluoropyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinolin-4-yl]oxyacetyl]-4,4-difluoropyrrolidine-2-carboxylic acid
PubChem CID68600738
Molecular FormulaC29H33F2N5O10
Molecular Weight649.60 g/mol
Exact Mass649.22
IUPAC Name1-[2-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinolin-4-yl]oxyacetyl]-4,4-difluoropyrrolidine-2-carboxylic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CC(F)(F)CC3C(=O)O)c3ccccc3n2)CC1
InChIInChI=1S/C29H33F2N5O10/c1-2-45-28(44)35-11-9-34(10-12-35)26(41)19(7-8-24(38)39)33-25(40)20-13-22(17-5-3-4-6-18(17)32-20)46-15-23(37)36-16-29(30,31)14-21(36)27(42)43/h3-6,13,19,21H,2,7-12,14-16H2,1H3,(H,33,40)(H,38,39)(H,42,43)
InChIKeySRPVQFIMLLXYME-UHFFFAOYSA-N
XLogP1.20
TPSA195.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.60
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[2-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinolin-4-yl]oxyacetyl]-4,4-difluoropyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

4-[[4-(carboxymethoxy)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 22017501
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid
CID 68598187
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-[2-(trifluoromethoxymethyl)pyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]pentanoic acid
CID 68602037
4-[[4-[2-[2-(cyclopropylcarbamoyl)piperidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 68597123
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]pentanoic acid
CID 68599979
5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]pentanoic acid
CID 68598044
(4S)-4-[[4-[2-(2-butylpyrrolidin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 68599256
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-(2-pyridin-4-ylpyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]pentanoic acid
CID 68598043
4-[[4-[2-[(7aS)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 68599382
(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
(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
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid
CID 25176002

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinolin-4-yl]oxyacetyl]-4,4-difluoropyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinolin-4-yl]oxyacetyl]-4,4-difluoropyrrolidine-2-carboxylic acid (CID 68600738) is 1-[2-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinolin-4-yl]oxyacetyl]-4,4-difluoropyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinolin-4-yl]oxyacetyl]-4,4-difluoropyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinolin-4-yl]oxyacetyl]-4,4-difluoropyrrolidine-2-carboxylic acid is CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CC(F)(F)CC3C(=O)O)c3ccccc3n2)CC1.
What is the InChIKey of 1-[2-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinolin-4-yl]oxyacetyl]-4,4-difluoropyrrolidine-2-carboxylic acid?
The InChIKey is SRPVQFIMLLXYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N5O10/c1-2-45-28(44)35-11-9-34(10-12-35)26(41)19(7-8-24(38)39)33-25(40)20-13-22(17-5-3-4-6-18(17)32-20)46-15-23(37)36-16-29(30,31)14-21(36)27(42)43/h3-6,13,19,21H,2,7-12,14-16H2,1H3,(H,33,40)(H,38,39)(H,42,43).
What are the key properties of 1-[2-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinolin-4-yl]oxyacetyl]-4,4-difluoropyrrolidine-2-carboxylic acid?
1-[2-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinolin-4-yl]oxyacetyl]-4,4-difluoropyrrolidine-2-carboxylic acid has a molecular weight of 649.60 g/mol, XLogP of 1.20, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]quinolin-4-yl]oxyacetyl]-4,4-difluoropyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68600738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).