[(4S)-4-amino-5-[[(2S)-1-cyclopentyl-3-oxo-4-quinolin-3-ylbutan-2-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;bis(2-aminoethyl)-[(3S,4S)-4-amino-3-methyl-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-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)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-(3,4,5-trifluorophenyl)butan-2-yl]amino]pentyl]-methylazanium

C149H207F12N30O11+5 — CID 160521770

IUPAC[(4S)-4-amino-5-[[(2S)-1-cyclopentyl-3-oxo-4-quinolin-3-ylbutan-2-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;bis(2-aminoethyl)-[(3S,4S)-4-amino-3-methyl-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-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)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-(3,4,5-trifluorophenyl)butan-2-yl]amino]pentyl]-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@@H](CC[N+](C)(CCN)CCN)[C@H](N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1.C[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@@H](CC1CCCC1)C(=O)Cc1cnc2ccccc2c1.C[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)Cc1cnc2ccccc2c1.C[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1
InChIInChI=1S/C31H42F3N6O2.C31H41F3N6O2.C30H39F3N6O3.C29H37F3N6O2.C28H44N6O2/c1-39(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;1-21(11-14-40(2,15-12-35)16-13-36)29(37)30(42)39-27(18-22-7-9-25(10-8-22)31(32,33)34)28(41)19-23-17-24-5-3-4-6-26(24)38-20-23;1-39(15-12-34,16-13-35)14-4-6-25(36)29(41)38-27(18-21-8-10-24(11-9-21)42-30(31,32)33)28(40)19-22-17-23-5-2-3-7-26(23)37-20-22;1-38(11-8-33,12-9-34)10-4-6-24(35)29(40)37-26(16-19-14-22(30)28(32)23(31)15-19)27(39)17-20-13-21-5-2-3-7-25(21)36-18-20;1-34(15-12-29,16-13-30)14-6-10-24(31)28(36)33-26(18-21-7-2-3-8-21)27(35)19-22-17-23-9-4-5-11-25(23)32-20-22/h3-4,6,8-12,18,21,26,28H,5,7,13-17,19-20,35-37H2,1-2H3;3-10,17,20-21,27,29H,11-16,18-19,35-37H2,1-2H3;2-3,5,7-11,17,20,25,27H,4,6,12-16,18-19,34-36H2,1H3;2-3,5,7,13-15,18,24,26H,4,6,8-12,16-17,33-35H2,1H3;4-5,9,11,17,20-21,24,26H,2-3,6-8,10,12-16,18-19,29-31H2,1H3/q+1;;;;/p+4/t26-,28+;21-,27-,29-;25-,27-;2*24-,26-/m00000/s1
InChIKeyXFQIVIQRTFCVIZ-XKDFHBLWSA-R
MW2822.47 g/mol
LogP12.01
Rot. Bonds76

About [(4S)-4-amino-5-[[(2S)-1-cyclopentyl-3-oxo-4-quinolin-3-ylbutan-2-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;bis(2-aminoethyl)-[(3S,4S)-4-amino-3-methyl-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-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)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-(3,4,5-trifluorophenyl)butan-2-yl]amino]pentyl]-methylazanium

[(4S)-4-amino-5-[[(2S)-1-cyclopentyl-3-oxo-4-quinolin-3-ylbutan-2-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;bis(2-aminoethyl)-[(3S,4S)-4-amino-3-methyl-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-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)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-(3,4,5-trifluorophenyl)butan-2-yl]amino]pentyl]-methylazanium (PubChem CID 160521770) has the molecular formula C149H207F12N30O11+5 and a molecular weight of 2822.47 g/mol. Its IUPAC name is [(4S)-4-amino-5-[[(2S)-1-cyclopentyl-3-oxo-4-quinolin-3-ylbutan-2-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;bis(2-aminoethyl)-[(3S,4S)-4-amino-3-methyl-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-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)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-(3,4,5-trifluorophenyl)butan-2-yl]amino]pentyl]-methylazanium.

Molecular Properties

Compound Name[(4S)-4-amino-5-[[(2S)-1-cyclopentyl-3-oxo-4-quinolin-3-ylbutan-2-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;bis(2-aminoethyl)-[(3S,4S)-4-amino-3-methyl-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-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)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-(3,4,5-trifluorophenyl)butan-2-yl]amino]pentyl]-methylazanium
PubChem CID160521770
Molecular FormulaC149H207F12N30O11+5
Molecular Weight2822.47 g/mol
Exact Mass2820.63
IUPAC Name[(4S)-4-amino-5-[[(2S)-1-cyclopentyl-3-oxo-4-quinolin-3-ylbutan-2-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;bis(2-aminoethyl)-[(3S,4S)-4-amino-3-methyl-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-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)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-(3,4,5-trifluorophenyl)butan-2-yl]amino]pentyl]-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@@H](CC[N+](C)(CCN)CCN)[C@H](N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1.C[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@@H](CC1CCCC1)C(=O)Cc1cnc2ccccc2c1.C[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)Cc1cnc2ccccc2c1.C[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1
InChIInChI=1S/C31H42F3N6O2.C31H41F3N6O2.C30H39F3N6O3.C29H37F3N6O2.C28H44N6O2/c1-39(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;1-21(11-14-40(2,15-12-35)16-13-36)29(37)30(42)39-27(18-22-7-9-25(10-8-22)31(32,33)34)28(41)19-23-17-24-5-3-4-6-26(24)38-20-23;1-39(15-12-34,16-13-35)14-4-6-25(36)29(41)38-27(18-21-8-10-24(11-9-21)42-30(31,32)33)28(40)19-22-17-23-5-2-3-7-26(23)37-20-22;1-38(11-8-33,12-9-34)10-4-6-24(35)29(40)37-26(16-19-14-22(30)28(32)23(31)15-19)27(39)17-20-13-21-5-2-3-7-25(21)36-18-20;1-34(15-12-29,16-13-30)14-6-10-24(31)28(36)33-26(18-21-7-2-3-8-21)27(35)19-22-17-23-9-4-5-11-25(23)32-20-22/h3-4,6,8-12,18,21,26,28H,5,7,13-17,19-20,35-37H2,1-2H3;3-10,17,20-21,27,29H,11-16,18-19,35-37H2,1-2H3;2-3,5,7-11,17,20,25,27H,4,6,12-16,18-19,34-36H2,1H3;2-3,5,7,13-15,18,24,26H,4,6,8-12,16-17,33-35H2,1H3;4-5,9,11,17,20-21,24,26H,2-3,6-8,10,12-16,18-19,29-31H2,1H3/q+1;;;;/p+4/t26-,28+;21-,27-,29-;25-,27-;2*24-,26-/m00000/s1
InChIKeyXFQIVIQRTFCVIZ-XKDFHBLWSA-R
XLogP12.01
TPSA686.04 Ų
H-Bond Donors19
H-Bond Acceptors31
Rotatable Bonds76
Heavy Atoms202
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002822.47
LogP ≤ 512.01
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(4S)-4-amino-5-[[(2S)-1-cyclopentyl-3-oxo-4-quinolin-3-ylbutan-2-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;bis(2-aminoethyl)-[(3S,4S)-4-amino-3-methyl-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-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)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-(3,4,5-trifluorophenyl)butan-2-yl]amino]pentyl]-methylazanium with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide
CID 25124859
bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]pentyl]-methylazanium
CID 25131040
(2S)-2-amino-5-[(3S,4S)-3,4-diaminocyclopentyl]-5-oxo-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanamide
CID 69283406
(2R)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-5-amino-1-oxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]pentan-2-yl]butanediamide
CID 69283412
(2S)-2-amino-4-[3,5-bis(aminomethyl)piperazin-1-yl]-4-oxo-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]butanamide
CID 69283423
Bis(2-aminoethyl)-[4-amino-5-oxo-5-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]pentyl]-methylazanium
CID 74390430
2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide
CID 90735124
5-(3-fluoro-4-methoxyphenyl)-N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]pyridine-2-carboxamide
CID 121332499
methyl N-[(2S)-2-[4-[5-[4-[[2-(3-amino-2-oxopiperidin-1-yl)-2-cyclohexylacetyl]amino]phenyl]pentoxy]-2,5-difluorophenyl]-3-quinolin-3-ylpropyl]carbamate
CID 135212767
bis(2-aminoethyl)-[4-amino-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]pentyl]-methylazanium
CID 145515389
1-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[(3S,4S)-3-amino-4-(4-methoxyphenyl)piperidin-1-yl]ethanone;6-(trifluoromethyl)pyridin-3-amine;hydrochloride
CID 157368776
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)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-(3,4,5-trifluorophenyl)butan-2-yl]amino]pentyl]-methylazanium
CID 157575659

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-amino-5-[[(2S)-1-cyclopentyl-3-oxo-4-quinolin-3-ylbutan-2-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;bis(2-aminoethyl)-[(3S,4S)-4-amino-3-methyl-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-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)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-(3,4,5-trifluorophenyl)butan-2-yl]amino]pentyl]-methylazanium?
The IUPAC name of [(4S)-4-amino-5-[[(2S)-1-cyclopentyl-3-oxo-4-quinolin-3-ylbutan-2-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;bis(2-aminoethyl)-[(3S,4S)-4-amino-3-methyl-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-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)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-(3,4,5-trifluorophenyl)butan-2-yl]amino]pentyl]-methylazanium (CID 160521770) is [(4S)-4-amino-5-[[(2S)-1-cyclopentyl-3-oxo-4-quinolin-3-ylbutan-2-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;bis(2-aminoethyl)-[(3S,4S)-4-amino-3-methyl-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-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)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-(3,4,5-trifluorophenyl)butan-2-yl]amino]pentyl]-methylazanium.
What is the SMILES notation for [(4S)-4-amino-5-[[(2S)-1-cyclopentyl-3-oxo-4-quinolin-3-ylbutan-2-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;bis(2-aminoethyl)-[(3S,4S)-4-amino-3-methyl-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-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)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-(3,4,5-trifluorophenyl)butan-2-yl]amino]pentyl]-methylazanium?
The canonical SMILES for [(4S)-4-amino-5-[[(2S)-1-cyclopentyl-3-oxo-4-quinolin-3-ylbutan-2-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;bis(2-aminoethyl)-[(3S,4S)-4-amino-3-methyl-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-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)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-(3,4,5-trifluorophenyl)butan-2-yl]amino]pentyl]-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@@H](CC[N+](C)(CCN)CCN)[C@H](N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1.C[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@@H](CC1CCCC1)C(=O)Cc1cnc2ccccc2c1.C[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)Cc1cnc2ccccc2c1.C[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1.
What is the InChIKey of [(4S)-4-amino-5-[[(2S)-1-cyclopentyl-3-oxo-4-quinolin-3-ylbutan-2-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;bis(2-aminoethyl)-[(3S,4S)-4-amino-3-methyl-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-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)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-(3,4,5-trifluorophenyl)butan-2-yl]amino]pentyl]-methylazanium?
The InChIKey is XFQIVIQRTFCVIZ-XKDFHBLWSA-R. The full InChI is InChI=1S/C31H42F3N6O2.C31H41F3N6O2.C30H39F3N6O3.C29H37F3N6O2.C28H44N6O2/c1-39(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;1-21(11-14-40(2,15-12-35)16-13-36)29(37)30(42)39-27(18-22-7-9-25(10-8-22)31(32,33)34)28(41)19-23-17-24-5-3-4-6-26(24)38-20-23;1-39(15-12-34,16-13-35)14-4-6-25(36)29(41)38-27(18-21-8-10-24(11-9-21)42-30(31,32)33)28(40)19-22-17-23-5-2-3-7-26(23)37-20-22;1-38(11-8-33,12-9-34)10-4-6-24(35)29(40)37-26(16-19-14-22(30)28(32)23(31)15-19)27(39)17-20-13-21-5-2-3-7-25(21)36-18-20;1-34(15-12-29,16-13-30)14-6-10-24(31)28(36)33-26(18-21-7-2-3-8-21)27(35)19-22-17-23-9-4-5-11-25(23)32-20-22/h3-4,6,8-12,18,21,26,28H,5,7,13-17,19-20,35-37H2,1-2H3;3-10,17,20-21,27,29H,11-16,18-19,35-37H2,1-2H3;2-3,5,7-11,17,20,25,27H,4,6,12-16,18-19,34-36H2,1H3;2-3,5,7,13-15,18,24,26H,4,6,8-12,16-17,33-35H2,1H3;4-5,9,11,17,20-21,24,26H,2-3,6-8,10,12-16,18-19,29-31H2,1H3/q+1;;;;/p+4/t26-,28+;21-,27-,29-;25-,27-;2*24-,26-/m00000/s1.
What are the key properties of [(4S)-4-amino-5-[[(2S)-1-cyclopentyl-3-oxo-4-quinolin-3-ylbutan-2-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;bis(2-aminoethyl)-[(3S,4S)-4-amino-3-methyl-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-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)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-(3,4,5-trifluorophenyl)butan-2-yl]amino]pentyl]-methylazanium?
[(4S)-4-amino-5-[[(2S)-1-cyclopentyl-3-oxo-4-quinolin-3-ylbutan-2-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;bis(2-aminoethyl)-[(3S,4S)-4-amino-3-methyl-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-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)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-(3,4,5-trifluorophenyl)butan-2-yl]amino]pentyl]-methylazanium has a molecular weight of 2822.47 g/mol, XLogP of 12.01, 76 rotatable bonds, 19 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-amino-5-[[(2S)-1-cyclopentyl-3-oxo-4-quinolin-3-ylbutan-2-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;bis(2-aminoethyl)-[(3S,4S)-4-amino-3-methyl-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-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)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-(3,4,5-trifluorophenyl)butan-2-yl]amino]pentyl]-methylazanium is sourced from PubChem (CID 160521770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).