(2S)-2-[[amino-[2-[bis(2-aminoethyl)amino]-2-oxoethyl]carbamoyl]amino]-N-quinolin-3-yl-3-[4-(trifluoromethyl)phenyl]propanamide;tetrahydrochloride

C26H35Cl4F3N8O3 — CID 171924616

IUPAC(2S)-2-[[amino-[2-[bis(2-aminoethyl)amino]-2-oxoethyl]carbamoyl]amino]-N-quinolin-3-yl-3-[4-(trifluoromethyl)phenyl]propanamide;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.NCCN(CCN)C(=O)CN(N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C26H31F3N8O3.4ClH/c27-26(28,29)19-7-5-17(6-8-19)13-22(24(39)34-20-14-18-3-1-2-4-21(18)33-15-20)35-25(40)37(32)16-23(38)36(11-9-30)12-10-31;;;;/h1-8,14-15,22H,9-13,16,30-32H2,(H,34,39)(H,35,40);4*1H/t22-;;;;/m0..../s1
InChIKeyHWRISRANPUHYGN-YSJNIUOTSA-N
MW706.43 g/mol
LogP3.12
Rot. Bonds11

About (2S)-2-[[amino-[2-[bis(2-aminoethyl)amino]-2-oxoethyl]carbamoyl]amino]-N-quinolin-3-yl-3-[4-(trifluoromethyl)phenyl]propanamide;tetrahydrochloride

(2S)-2-[[amino-[2-[bis(2-aminoethyl)amino]-2-oxoethyl]carbamoyl]amino]-N-quinolin-3-yl-3-[4-(trifluoromethyl)phenyl]propanamide;tetrahydrochloride (PubChem CID 171924616) has the molecular formula C26H35Cl4F3N8O3 and a molecular weight of 706.43 g/mol. Its IUPAC name is (2S)-2-[[amino-[2-[bis(2-aminoethyl)amino]-2-oxoethyl]carbamoyl]amino]-N-quinolin-3-yl-3-[4-(trifluoromethyl)phenyl]propanamide;tetrahydrochloride.

Molecular Properties

Compound Name(2S)-2-[[amino-[2-[bis(2-aminoethyl)amino]-2-oxoethyl]carbamoyl]amino]-N-quinolin-3-yl-3-[4-(trifluoromethyl)phenyl]propanamide;tetrahydrochloride
PubChem CID171924616
Molecular FormulaC26H35Cl4F3N8O3
Molecular Weight706.43 g/mol
Exact Mass704.15
IUPAC Name(2S)-2-[[amino-[2-[bis(2-aminoethyl)amino]-2-oxoethyl]carbamoyl]amino]-N-quinolin-3-yl-3-[4-(trifluoromethyl)phenyl]propanamide;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.NCCN(CCN)C(=O)CN(N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C26H31F3N8O3.4ClH/c27-26(28,29)19-7-5-17(6-8-19)13-22(24(39)34-20-14-18-3-1-2-4-21(18)33-15-20)35-25(40)37(32)16-23(38)36(11-9-30)12-10-31;;;;/h1-8,14-15,22H,9-13,16,30-32H2,(H,34,39)(H,35,40);4*1H/t22-;;;;/m0..../s1
InChIKeyHWRISRANPUHYGN-YSJNIUOTSA-N
XLogP3.12
TPSA172.70 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.43
LogP ≤ 53.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(2-aminoethyl)-N-[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-propylbutanediamide
CID 136504576
(2S)-N'-(2-aminoethyl)-2-methyl-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-propylbutanediamide
CID 143988382
4-amino-N,N-bis(2-aminoethyl)-4-formyl-5-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentanamide
CID 91247146
(2S)-2-amino-5-[2-aminoethyl(aminomethyl)amino]-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-sulfanylidenepentanamide
CID 59367086
(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
(2S)-2-[[amino-[2-[2-aminoethyl-[2-(2-aminoethylamino)ethyl]amino]-2-oxoethyl]carbamoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide
CID 69283443
tert-butyl N-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propylamino]-2-oxoethyl]-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]amino]carbamate
CID 91055824
(2S)-2,4,6-triamino-4-(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]hexanamide
CID 46223454
(2S)-2-amino-4-[bis(2-aminoethyl)sulfamoyl]-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide
CID 59367065
(2S)-2-(methylamino)-N-quinolin-3-yl-3-[4-(trifluoromethyl)phenyl]propanamide
CID 59868559
2,5-diamino-4-(aminomethyl)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide
CID 46221891
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[amino-[2-[bis(2-aminoethyl)amino]-2-oxoethyl]carbamoyl]amino]-N-quinolin-3-yl-3-[4-(trifluoromethyl)phenyl]propanamide;tetrahydrochloride?
The IUPAC name of (2S)-2-[[amino-[2-[bis(2-aminoethyl)amino]-2-oxoethyl]carbamoyl]amino]-N-quinolin-3-yl-3-[4-(trifluoromethyl)phenyl]propanamide;tetrahydrochloride (CID 171924616) is (2S)-2-[[amino-[2-[bis(2-aminoethyl)amino]-2-oxoethyl]carbamoyl]amino]-N-quinolin-3-yl-3-[4-(trifluoromethyl)phenyl]propanamide;tetrahydrochloride.
What is the SMILES notation for (2S)-2-[[amino-[2-[bis(2-aminoethyl)amino]-2-oxoethyl]carbamoyl]amino]-N-quinolin-3-yl-3-[4-(trifluoromethyl)phenyl]propanamide;tetrahydrochloride?
The canonical SMILES for (2S)-2-[[amino-[2-[bis(2-aminoethyl)amino]-2-oxoethyl]carbamoyl]amino]-N-quinolin-3-yl-3-[4-(trifluoromethyl)phenyl]propanamide;tetrahydrochloride is Cl.Cl.Cl.Cl.NCCN(CCN)C(=O)CN(N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.
What is the InChIKey of (2S)-2-[[amino-[2-[bis(2-aminoethyl)amino]-2-oxoethyl]carbamoyl]amino]-N-quinolin-3-yl-3-[4-(trifluoromethyl)phenyl]propanamide;tetrahydrochloride?
The InChIKey is HWRISRANPUHYGN-YSJNIUOTSA-N. The full InChI is InChI=1S/C26H31F3N8O3.4ClH/c27-26(28,29)19-7-5-17(6-8-19)13-22(24(39)34-20-14-18-3-1-2-4-21(18)33-15-20)35-25(40)37(32)16-23(38)36(11-9-30)12-10-31;;;;/h1-8,14-15,22H,9-13,16,30-32H2,(H,34,39)(H,35,40);4*1H/t22-;;;;/m0..../s1.
What are the key properties of (2S)-2-[[amino-[2-[bis(2-aminoethyl)amino]-2-oxoethyl]carbamoyl]amino]-N-quinolin-3-yl-3-[4-(trifluoromethyl)phenyl]propanamide;tetrahydrochloride?
(2S)-2-[[amino-[2-[bis(2-aminoethyl)amino]-2-oxoethyl]carbamoyl]amino]-N-quinolin-3-yl-3-[4-(trifluoromethyl)phenyl]propanamide;tetrahydrochloride has a molecular weight of 706.43 g/mol, XLogP of 3.12, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[amino-[2-[bis(2-aminoethyl)amino]-2-oxoethyl]carbamoyl]amino]-N-quinolin-3-yl-3-[4-(trifluoromethyl)phenyl]propanamide;tetrahydrochloride is sourced from PubChem (CID 171924616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).