4-[[(4S)-4-(3-carboxypropanoylamino)-5-oxo-5-[[2-oxo-2-(quinolin-3-ylamino)ethyl]amino]pentyl]amino]-4-oxobutanoic acid;ethylbenzene

C32H39N5O8 — CID 143142361

IUPAC4-[[(4S)-4-(3-carboxypropanoylamino)-5-oxo-5-[[2-oxo-2-(quinolin-3-ylamino)ethyl]amino]pentyl]amino]-4-oxobutanoic acid;ethylbenzene
SMILESCCc1ccccc1.O=C(O)CCC(=O)NCCC[C@H](NC(=O)CCC(=O)O)C(=O)NCC(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C24H29N5O8.C8H10/c30-19(7-9-22(33)34)25-11-3-6-18(29-20(31)8-10-23(35)36)24(37)27-14-21(32)28-16-12-15-4-1-2-5-17(15)26-13-16;1-2-8-6-4-3-5-7-8/h1-2,4-5,12-13,18H,3,6-11,14H2,(H,25,30)(H,27,37)(H,28,32)(H,29,31)(H,33,34)(H,35,36);3-7H,2H2,1H3/t18-;/m0./s1
InChIKeyBHRUCFLQGBPMOX-FERBBOLQSA-N
MW621.69 g/mol
LogP2.65
Rot. Bonds16

About 4-[[(4S)-4-(3-carboxypropanoylamino)-5-oxo-5-[[2-oxo-2-(quinolin-3-ylamino)ethyl]amino]pentyl]amino]-4-oxobutanoic acid;ethylbenzene

4-[[(4S)-4-(3-carboxypropanoylamino)-5-oxo-5-[[2-oxo-2-(quinolin-3-ylamino)ethyl]amino]pentyl]amino]-4-oxobutanoic acid;ethylbenzene (PubChem CID 143142361) has the molecular formula C32H39N5O8 and a molecular weight of 621.69 g/mol. Its IUPAC name is 4-[[(4S)-4-(3-carboxypropanoylamino)-5-oxo-5-[[2-oxo-2-(quinolin-3-ylamino)ethyl]amino]pentyl]amino]-4-oxobutanoic acid;ethylbenzene.

Molecular Properties

Compound Name4-[[(4S)-4-(3-carboxypropanoylamino)-5-oxo-5-[[2-oxo-2-(quinolin-3-ylamino)ethyl]amino]pentyl]amino]-4-oxobutanoic acid;ethylbenzene
PubChem CID143142361
Molecular FormulaC32H39N5O8
Molecular Weight621.69 g/mol
Exact Mass621.28
IUPAC Name4-[[(4S)-4-(3-carboxypropanoylamino)-5-oxo-5-[[2-oxo-2-(quinolin-3-ylamino)ethyl]amino]pentyl]amino]-4-oxobutanoic acid;ethylbenzene
SMILESCCc1ccccc1.O=C(O)CCC(=O)NCCC[C@H](NC(=O)CCC(=O)O)C(=O)NCC(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C24H29N5O8.C8H10/c30-19(7-9-22(33)34)25-11-3-6-18(29-20(31)8-10-23(35)36)24(37)27-14-21(32)28-16-12-15-4-1-2-5-17(15)26-13-16;1-2-8-6-4-3-5-7-8/h1-2,4-5,12-13,18H,3,6-11,14H2,(H,25,30)(H,27,37)(H,28,32)(H,29,31)(H,33,34)(H,35,36);3-7H,2H2,1H3/t18-;/m0./s1
InChIKeyBHRUCFLQGBPMOX-FERBBOLQSA-N
XLogP2.65
TPSA203.89 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.69
LogP ≤ 52.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[(4S)-4-(3-carboxypropanoylamino)-5-oxo-5-[[2-oxo-2-(quinolin-3-ylamino)ethyl]amino]pentyl]amino]-4-oxobutanoic acid;ethylbenzene with MolForge

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Related Compounds

4-oxo-4-(quinolin-3-ylamino)butanoic acid
CID 861757
2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-(quinolin-3-ylamino)ethyl]pentanediamide;ethylbenzene
CID 143988262
4-methylsulfanyl-2-(propanoylamino)-N-quinolin-3-ylbutanamide
CID 60523118
2,2-dimethylpropane;3-phenyl-N-quinolin-3-ylpropanamide
CID 91168668
N'-hydroxy-2-methyl-N-quinolin-3-yloctanediamide
CID 142680437
tert-butyl N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]carbamate
CID 21341518
(2R)-2-(quinolin-3-ylcarbamoylamino)pentanoic acid
CID 107566857
3-(4-pentylphenyl)-N-quinolin-3-ylpropanamide
CID 11725197
(2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide
CID 11697755
tert-butyl N-[5-amino-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]amino]pentan-2-yl]carbamate
CID 59366753
(2S)-2-amino-6-(dimethylamino)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide
CID 11705292
2-[2-oxo-2-(quinolin-3-ylamino)ethoxy]acetic acid
CID 61329390

Frequently Asked Questions

What is the IUPAC name of 4-[[(4S)-4-(3-carboxypropanoylamino)-5-oxo-5-[[2-oxo-2-(quinolin-3-ylamino)ethyl]amino]pentyl]amino]-4-oxobutanoic acid;ethylbenzene?
The IUPAC name of 4-[[(4S)-4-(3-carboxypropanoylamino)-5-oxo-5-[[2-oxo-2-(quinolin-3-ylamino)ethyl]amino]pentyl]amino]-4-oxobutanoic acid;ethylbenzene (CID 143142361) is 4-[[(4S)-4-(3-carboxypropanoylamino)-5-oxo-5-[[2-oxo-2-(quinolin-3-ylamino)ethyl]amino]pentyl]amino]-4-oxobutanoic acid;ethylbenzene.
What is the SMILES notation for 4-[[(4S)-4-(3-carboxypropanoylamino)-5-oxo-5-[[2-oxo-2-(quinolin-3-ylamino)ethyl]amino]pentyl]amino]-4-oxobutanoic acid;ethylbenzene?
The canonical SMILES for 4-[[(4S)-4-(3-carboxypropanoylamino)-5-oxo-5-[[2-oxo-2-(quinolin-3-ylamino)ethyl]amino]pentyl]amino]-4-oxobutanoic acid;ethylbenzene is CCc1ccccc1.O=C(O)CCC(=O)NCCC[C@H](NC(=O)CCC(=O)O)C(=O)NCC(=O)Nc1cnc2ccccc2c1.
What is the InChIKey of 4-[[(4S)-4-(3-carboxypropanoylamino)-5-oxo-5-[[2-oxo-2-(quinolin-3-ylamino)ethyl]amino]pentyl]amino]-4-oxobutanoic acid;ethylbenzene?
The InChIKey is BHRUCFLQGBPMOX-FERBBOLQSA-N. The full InChI is InChI=1S/C24H29N5O8.C8H10/c30-19(7-9-22(33)34)25-11-3-6-18(29-20(31)8-10-23(35)36)24(37)27-14-21(32)28-16-12-15-4-1-2-5-17(15)26-13-16;1-2-8-6-4-3-5-7-8/h1-2,4-5,12-13,18H,3,6-11,14H2,(H,25,30)(H,27,37)(H,28,32)(H,29,31)(H,33,34)(H,35,36);3-7H,2H2,1H3/t18-;/m0./s1.
What are the key properties of 4-[[(4S)-4-(3-carboxypropanoylamino)-5-oxo-5-[[2-oxo-2-(quinolin-3-ylamino)ethyl]amino]pentyl]amino]-4-oxobutanoic acid;ethylbenzene?
4-[[(4S)-4-(3-carboxypropanoylamino)-5-oxo-5-[[2-oxo-2-(quinolin-3-ylamino)ethyl]amino]pentyl]amino]-4-oxobutanoic acid;ethylbenzene has a molecular weight of 621.69 g/mol, XLogP of 2.65, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4S)-4-(3-carboxypropanoylamino)-5-oxo-5-[[2-oxo-2-(quinolin-3-ylamino)ethyl]amino]pentyl]amino]-4-oxobutanoic acid;ethylbenzene is sourced from PubChem (CID 143142361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).