2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-(quinolin-3-ylamino)ethyl]pentanediamide;ethylbenzene

C28H39N7O3 — CID 143988262

IUPAC2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-(quinolin-3-ylamino)ethyl]pentanediamide;ethylbenzene
SMILESCCc1ccccc1.NCCN(CCN)C(=O)CCC(N)C(=O)NCC(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C20H29N7O3.C8H10/c21-7-9-27(10-8-22)19(29)6-5-16(23)20(30)25-13-18(28)26-15-11-14-3-1-2-4-17(14)24-12-15;1-2-8-6-4-3-5-7-8/h1-4,11-12,16H,5-10,13,21-23H2,(H,25,30)(H,26,28);3-7H,2H2,1H3
InChIKeyQRWGIVABHQEIOR-UHFFFAOYSA-N
MW521.67 g/mol
LogP1.39
Rot. Bonds12

About 2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-(quinolin-3-ylamino)ethyl]pentanediamide;ethylbenzene

2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-(quinolin-3-ylamino)ethyl]pentanediamide;ethylbenzene (PubChem CID 143988262) has the molecular formula C28H39N7O3 and a molecular weight of 521.67 g/mol. Its IUPAC name is 2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-(quinolin-3-ylamino)ethyl]pentanediamide;ethylbenzene.

Molecular Properties

Compound Name2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-(quinolin-3-ylamino)ethyl]pentanediamide;ethylbenzene
PubChem CID143988262
Molecular FormulaC28H39N7O3
Molecular Weight521.67 g/mol
Exact Mass521.31
IUPAC Name2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-(quinolin-3-ylamino)ethyl]pentanediamide;ethylbenzene
SMILESCCc1ccccc1.NCCN(CCN)C(=O)CCC(N)C(=O)NCC(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C20H29N7O3.C8H10/c21-7-9-27(10-8-22)19(29)6-5-16(23)20(30)25-13-18(28)26-15-11-14-3-1-2-4-17(14)24-12-15;1-2-8-6-4-3-5-7-8/h1-4,11-12,16H,5-10,13,21-23H2,(H,25,30)(H,26,28);3-7H,2H2,1H3
InChIKeyQRWGIVABHQEIOR-UHFFFAOYSA-N
XLogP1.39
TPSA169.46 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.67
LogP ≤ 51.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-(quinolin-3-ylamino)ethyl]pentanediamide;ethylbenzene with MolForge

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Related Compounds

(2S)-2-amino-N',N'-bis[2-[bis(2-aminoethyl)amino]-2-oxoethyl]-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanediamide hexachloride
CID 162339320
2-amino-4-[bis(2-aminoethyl)sulfamoyl]-N-[2-oxo-2-(quinolin-3-ylamino)ethyl]butanamide;1-methyl-4-(trifluoromethyl)benzene
CID 143988495
4-[[(4S)-4-(3-carboxypropanoylamino)-5-oxo-5-[[2-oxo-2-(quinolin-3-ylamino)ethyl]amino]pentyl]amino]-4-oxobutanoic acid;ethylbenzene
CID 143142361
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-3-piperidin-1-yl-1-(quinolin-3-ylamino)propan-2-yl]pentanediamide
CID 59367048
(2S)-2-amino-N',N'-bis[2-(diaminomethylideneamino)ethyl]-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanediamide
CID 25123870
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-(quinolin-3-ylamino)-1-sulfanylidene-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide
CID 59366795
2-amino-N',N'-bis(2-aminoethyl)-N-methyl-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide
CID 59868568
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3,3-diphenyl-1-(quinolin-3-ylamino)propan-2-yl]butanediamide
CID 59367256
2-amino-N',N'-bis(2-aminoethyl)-N-[2-methyl-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide
CID 91487718
(2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide
CID 11697755
(2S)-2-amino-6-(dimethylamino)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide
CID 11705292
N,N-bis(2-aminoethyl)-3-[[[(2S)-2-aminopropanoyl]amino]-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]carbamoyl]amino]propanamide
CID 159413130

Frequently Asked Questions

What is the IUPAC name of 2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-(quinolin-3-ylamino)ethyl]pentanediamide;ethylbenzene?
The IUPAC name of 2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-(quinolin-3-ylamino)ethyl]pentanediamide;ethylbenzene (CID 143988262) is 2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-(quinolin-3-ylamino)ethyl]pentanediamide;ethylbenzene.
What is the SMILES notation for 2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-(quinolin-3-ylamino)ethyl]pentanediamide;ethylbenzene?
The canonical SMILES for 2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-(quinolin-3-ylamino)ethyl]pentanediamide;ethylbenzene is CCc1ccccc1.NCCN(CCN)C(=O)CCC(N)C(=O)NCC(=O)Nc1cnc2ccccc2c1.
What is the InChIKey of 2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-(quinolin-3-ylamino)ethyl]pentanediamide;ethylbenzene?
The InChIKey is QRWGIVABHQEIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O3.C8H10/c21-7-9-27(10-8-22)19(29)6-5-16(23)20(30)25-13-18(28)26-15-11-14-3-1-2-4-17(14)24-12-15;1-2-8-6-4-3-5-7-8/h1-4,11-12,16H,5-10,13,21-23H2,(H,25,30)(H,26,28);3-7H,2H2,1H3.
What are the key properties of 2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-(quinolin-3-ylamino)ethyl]pentanediamide;ethylbenzene?
2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-(quinolin-3-ylamino)ethyl]pentanediamide;ethylbenzene has a molecular weight of 521.67 g/mol, XLogP of 1.39, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-(quinolin-3-ylamino)ethyl]pentanediamide;ethylbenzene is sourced from PubChem (CID 143988262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).