bis(2-aminoethyl)-[(4S)-4-amino-5-[[(3S,4R)-4-hydroxy-2-oxo-1-quinolin-3-yl-4-[4-(trifluoromethyl)phenyl]pentan-3-yl]amino]-5-oxopentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-[methyl-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-5-oxopentyl]-methylazanium;bis(2-aminoethyl)-[(3S)-3-amino-4-oxo-4-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]butyl]-methylazanium

C91H122F9N18O7+3 — CID 157065141

IUPACbis(2-aminoethyl)-[(4S)-4-amino-5-[[(3S,4R)-4-hydroxy-2-oxo-1-quinolin-3-yl-4-[4-(trifluoromethyl)phenyl]pentan-3-yl]amino]-5-oxopentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-[methyl-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-5-oxopentyl]-methylazanium;bis(2-aminoethyl)-[(3S)-3-amino-4-oxo-4-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]butyl]-methylazanium
SMILESCN(C(=O)[C@@H](N)CCC[N+](C)(CCN)CCN)[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1.C[C@@](O)(c1ccc(C(F)(F)F)cc1)[C@H](NC(=O)[C@@H](N)CCC[N+](C)(CCN)CCN)C(=O)Cc1cnc2ccccc2c1.C[N+](CCN)(CCN)CC[C@H](N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1
InChIInChI=1S/C31H41F3N6O3.C31H42F3N6O2.C29H37F3N6O2/c1-30(43,23-9-11-24(12-10-23)31(32,33)34)28(27(41)19-21-18-22-6-3-4-8-26(22)38-20-21)39-29(42)25(37)7-5-15-40(2,16-13-35)17-14-36;1-39(30(42)26(37)7-5-15-40(2,16-13-35)17-14-36)28(19-22-9-11-25(12-10-22)31(32,33)34)29(41)20-23-18-24-6-3-4-8-27(24)38-21-23;1-38(14-11-33,15-12-34)13-10-24(35)28(40)37-26(17-20-6-8-23(9-7-20)29(30,31)32)27(39)18-21-16-22-4-2-3-5-25(22)36-19-21/h3-4,6,8-12,18,20,25,28,43H,5,7,13-17,19,35-37H2,1-2H3;3-4,6,8-12,18,21,26,28H,5,7,13-17,19-20,35-37H2,1-2H3;2-9,16,19,24,26H,10-15,17-18,33-35H2,1H3/q;+1;/p+2/t25-,28+,30+;26-,28+;24-,26-/m000/s1
InChIKeyABUDSBREBPFYKO-RAUYBNEOSA-P
MW1751.08 g/mol
LogP7.31
Rot. Bonds44

About bis(2-aminoethyl)-[(4S)-4-amino-5-[[(3S,4R)-4-hydroxy-2-oxo-1-quinolin-3-yl-4-[4-(trifluoromethyl)phenyl]pentan-3-yl]amino]-5-oxopentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-[methyl-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-5-oxopentyl]-methylazanium;bis(2-aminoethyl)-[(3S)-3-amino-4-oxo-4-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]butyl]-methylazanium

bis(2-aminoethyl)-[(4S)-4-amino-5-[[(3S,4R)-4-hydroxy-2-oxo-1-quinolin-3-yl-4-[4-(trifluoromethyl)phenyl]pentan-3-yl]amino]-5-oxopentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-[methyl-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-5-oxopentyl]-methylazanium;bis(2-aminoethyl)-[(3S)-3-amino-4-oxo-4-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]butyl]-methylazanium (PubChem CID 157065141) has the molecular formula C91H122F9N18O7+3 and a molecular weight of 1751.08 g/mol. Its IUPAC name is bis(2-aminoethyl)-[(4S)-4-amino-5-[[(3S,4R)-4-hydroxy-2-oxo-1-quinolin-3-yl-4-[4-(trifluoromethyl)phenyl]pentan-3-yl]amino]-5-oxopentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-[methyl-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-5-oxopentyl]-methylazanium;bis(2-aminoethyl)-[(3S)-3-amino-4-oxo-4-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]butyl]-methylazanium.

Molecular Properties

Compound Namebis(2-aminoethyl)-[(4S)-4-amino-5-[[(3S,4R)-4-hydroxy-2-oxo-1-quinolin-3-yl-4-[4-(trifluoromethyl)phenyl]pentan-3-yl]amino]-5-oxopentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-[methyl-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-5-oxopentyl]-methylazanium;bis(2-aminoethyl)-[(3S)-3-amino-4-oxo-4-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]butyl]-methylazanium
PubChem CID157065141
Molecular FormulaC91H122F9N18O7+3
Molecular Weight1751.08 g/mol
Exact Mass1749.96
IUPAC Namebis(2-aminoethyl)-[(4S)-4-amino-5-[[(3S,4R)-4-hydroxy-2-oxo-1-quinolin-3-yl-4-[4-(trifluoromethyl)phenyl]pentan-3-yl]amino]-5-oxopentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-[methyl-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-5-oxopentyl]-methylazanium;bis(2-aminoethyl)-[(3S)-3-amino-4-oxo-4-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]butyl]-methylazanium
SMILESCN(C(=O)[C@@H](N)CCC[N+](C)(CCN)CCN)[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1.C[C@@](O)(c1ccc(C(F)(F)F)cc1)[C@H](NC(=O)[C@@H](N)CCC[N+](C)(CCN)CCN)C(=O)Cc1cnc2ccccc2c1.C[N+](CCN)(CCN)CC[C@H](N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1
InChIInChI=1S/C31H41F3N6O3.C31H42F3N6O2.C29H37F3N6O2/c1-30(43,23-9-11-24(12-10-23)31(32,33)34)28(27(41)19-21-18-22-6-3-4-8-26(22)38-20-21)39-29(42)25(37)7-5-15-40(2,16-13-35)17-14-36;1-39(30(42)26(37)7-5-15-40(2,16-13-35)17-14-36)28(19-22-9-11-25(12-10-22)31(32,33)34)29(41)20-23-18-24-6-3-4-8-27(24)38-21-23;1-38(14-11-33,15-12-34)13-10-24(35)28(40)37-26(17-20-6-8-23(9-7-20)29(30,31)32)27(39)18-21-16-22-4-2-3-5-25(22)36-19-21/h3-4,6,8-12,18,20,25,28,43H,5,7,13-17,19,35-37H2,1-2H3;3-4,6,8-12,18,21,26,28H,5,7,13-17,19-20,35-37H2,1-2H3;2-9,16,19,24,26H,10-15,17-18,33-35H2,1H3/q;+1;/p+2/t25-,28+,30+;26-,28+;24-,26-/m000/s1
InChIKeyABUDSBREBPFYKO-RAUYBNEOSA-P
XLogP7.31
TPSA422.80 Ų
H-Bond Donors12
H-Bond Acceptors19
Rotatable Bonds44
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001751.08
LogP ≤ 57.31
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze bis(2-aminoethyl)-[(4S)-4-amino-5-[[(3S,4R)-4-hydroxy-2-oxo-1-quinolin-3-yl-4-[4-(trifluoromethyl)phenyl]pentan-3-yl]amino]-5-oxopentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-[methyl-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-5-oxopentyl]-methylazanium;bis(2-aminoethyl)-[(3S)-3-amino-4-oxo-4-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]butyl]-methylazanium with MolForge

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Related Compounds

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide
CID 25058867
bis(2-aminoethyl)-[(4S)-4-amino-5-[[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-5-oxopentyl]-methylazanium
CID 25130381
bis(2-aminoethyl)-[(4S)-4-amino-5-[[(1S,2R)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-5-oxopentyl]-methylazanium
CID 25130383
bis(2-aminoethyl)-[(4S)-4-amino-5-[[(2S,3R)-3-hydroxy-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-5-oxopentyl]-methylazanium
CID 25130717
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide
CID 46223003
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide
CID 59366789
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide
CID 59366856
(2S)-2-amino-N'-(2-aminoethyl)-N'-(aminomethyl)-N-[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide
CID 59367050
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-3-hydroxy-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]butanediamide
CID 59367059
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-[[(1R,2S)-1-hydroxy-3-oxo-3-(quinolin-6-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoethyl]butanediamide
CID 59367097
tert-butyl N-[(2S)-5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1-[[(1S)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 59367280
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide
CID 68085720

Frequently Asked Questions

What is the IUPAC name of bis(2-aminoethyl)-[(4S)-4-amino-5-[[(3S,4R)-4-hydroxy-2-oxo-1-quinolin-3-yl-4-[4-(trifluoromethyl)phenyl]pentan-3-yl]amino]-5-oxopentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-[methyl-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-5-oxopentyl]-methylazanium;bis(2-aminoethyl)-[(3S)-3-amino-4-oxo-4-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]butyl]-methylazanium?
The IUPAC name of bis(2-aminoethyl)-[(4S)-4-amino-5-[[(3S,4R)-4-hydroxy-2-oxo-1-quinolin-3-yl-4-[4-(trifluoromethyl)phenyl]pentan-3-yl]amino]-5-oxopentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-[methyl-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-5-oxopentyl]-methylazanium;bis(2-aminoethyl)-[(3S)-3-amino-4-oxo-4-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]butyl]-methylazanium (CID 157065141) is bis(2-aminoethyl)-[(4S)-4-amino-5-[[(3S,4R)-4-hydroxy-2-oxo-1-quinolin-3-yl-4-[4-(trifluoromethyl)phenyl]pentan-3-yl]amino]-5-oxopentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-[methyl-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-5-oxopentyl]-methylazanium;bis(2-aminoethyl)-[(3S)-3-amino-4-oxo-4-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]butyl]-methylazanium.
What is the SMILES notation for bis(2-aminoethyl)-[(4S)-4-amino-5-[[(3S,4R)-4-hydroxy-2-oxo-1-quinolin-3-yl-4-[4-(trifluoromethyl)phenyl]pentan-3-yl]amino]-5-oxopentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-[methyl-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-5-oxopentyl]-methylazanium;bis(2-aminoethyl)-[(3S)-3-amino-4-oxo-4-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]butyl]-methylazanium?
The canonical SMILES for bis(2-aminoethyl)-[(4S)-4-amino-5-[[(3S,4R)-4-hydroxy-2-oxo-1-quinolin-3-yl-4-[4-(trifluoromethyl)phenyl]pentan-3-yl]amino]-5-oxopentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-[methyl-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-5-oxopentyl]-methylazanium;bis(2-aminoethyl)-[(3S)-3-amino-4-oxo-4-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]butyl]-methylazanium is CN(C(=O)[C@@H](N)CCC[N+](C)(CCN)CCN)[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1.C[C@@](O)(c1ccc(C(F)(F)F)cc1)[C@H](NC(=O)[C@@H](N)CCC[N+](C)(CCN)CCN)C(=O)Cc1cnc2ccccc2c1.C[N+](CCN)(CCN)CC[C@H](N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1.
What is the InChIKey of bis(2-aminoethyl)-[(4S)-4-amino-5-[[(3S,4R)-4-hydroxy-2-oxo-1-quinolin-3-yl-4-[4-(trifluoromethyl)phenyl]pentan-3-yl]amino]-5-oxopentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-[methyl-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-5-oxopentyl]-methylazanium;bis(2-aminoethyl)-[(3S)-3-amino-4-oxo-4-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]butyl]-methylazanium?
The InChIKey is ABUDSBREBPFYKO-RAUYBNEOSA-P. The full InChI is InChI=1S/C31H41F3N6O3.C31H42F3N6O2.C29H37F3N6O2/c1-30(43,23-9-11-24(12-10-23)31(32,33)34)28(27(41)19-21-18-22-6-3-4-8-26(22)38-20-21)39-29(42)25(37)7-5-15-40(2,16-13-35)17-14-36;1-39(30(42)26(37)7-5-15-40(2,16-13-35)17-14-36)28(19-22-9-11-25(12-10-22)31(32,33)34)29(41)20-23-18-24-6-3-4-8-27(24)38-21-23;1-38(14-11-33,15-12-34)13-10-24(35)28(40)37-26(17-20-6-8-23(9-7-20)29(30,31)32)27(39)18-21-16-22-4-2-3-5-25(22)36-19-21/h3-4,6,8-12,18,20,25,28,43H,5,7,13-17,19,35-37H2,1-2H3;3-4,6,8-12,18,21,26,28H,5,7,13-17,19-20,35-37H2,1-2H3;2-9,16,19,24,26H,10-15,17-18,33-35H2,1H3/q;+1;/p+2/t25-,28+,30+;26-,28+;24-,26-/m000/s1.
What are the key properties of bis(2-aminoethyl)-[(4S)-4-amino-5-[[(3S,4R)-4-hydroxy-2-oxo-1-quinolin-3-yl-4-[4-(trifluoromethyl)phenyl]pentan-3-yl]amino]-5-oxopentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-[methyl-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-5-oxopentyl]-methylazanium;bis(2-aminoethyl)-[(3S)-3-amino-4-oxo-4-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]butyl]-methylazanium?
bis(2-aminoethyl)-[(4S)-4-amino-5-[[(3S,4R)-4-hydroxy-2-oxo-1-quinolin-3-yl-4-[4-(trifluoromethyl)phenyl]pentan-3-yl]amino]-5-oxopentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-[methyl-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-5-oxopentyl]-methylazanium;bis(2-aminoethyl)-[(3S)-3-amino-4-oxo-4-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]butyl]-methylazanium has a molecular weight of 1751.08 g/mol, XLogP of 7.31, 44 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-aminoethyl)-[(4S)-4-amino-5-[[(3S,4R)-4-hydroxy-2-oxo-1-quinolin-3-yl-4-[4-(trifluoromethyl)phenyl]pentan-3-yl]amino]-5-oxopentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-[methyl-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-5-oxopentyl]-methylazanium;bis(2-aminoethyl)-[(3S)-3-amino-4-oxo-4-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]butyl]-methylazanium is sourced from PubChem (CID 157065141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).