bis(2-aminoethyl)-(2-amino-2-oxoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium;bis(2-aminoethyl)-(2-amino-2-oxoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium;bis(2-aminoethyl)-[2-[[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentanoyl]amino]ethyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-(carboxymethyl)azanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-prop-2-enylazanium

C157H207F15N33O15+5 — CID 161485406

IUPACbis(2-aminoethyl)-(2-amino-2-oxoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium;bis(2-aminoethyl)-(2-amino-2-oxoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium;bis(2-aminoethyl)-[2-[[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentanoyl]amino]ethyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-(carboxymethyl)azanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-prop-2-enylazanium
SMILESC=CC[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1.C[N+](CCN)(CCN)CCNC(=O)CC[C@H](N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1.NCC[N+](CCN)(CCC[C@H](N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1)CC(N)=O.NCC[N+](CCN)(CCC[C@H](N)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1)CC(=O)O.NCC[N+](CCN)(CCC[C@H](N)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1)CC(N)=O
InChIInChI=1S/C32H42F3N7O3.C32H41F3N6O2.2C31H40F3N7O3.C31H39F3N6O4/c1-42(15-12-36,16-13-37)17-14-39-30(44)11-10-26(38)31(45)41-28(19-22-6-8-25(9-7-22)32(33,34)35)29(43)20-23-18-24-4-2-3-5-27(24)40-21-23;1-2-15-41(17-13-36,18-14-37)16-5-7-27(38)31(43)40-29(20-23-9-11-26(12-10-23)32(33,34)35)30(42)21-24-19-25-6-3-4-8-28(25)39-22-24;2*32-31(33,34)24-9-7-21(8-10-24)17-27(28(42)18-22-16-23-4-1-2-6-26(23)39-19-22)40-30(44)25(37)5-3-13-41(14-11-35,15-12-36)20-29(38)43;32-31(33,34)24-9-7-21(8-10-24)17-27(28(41)18-22-16-23-4-1-2-6-26(23)38-19-22)39-30(44)25(37)5-3-13-40(14-11-35,15-12-36)20-29(42)43/h2-9,18,21,26,28H,10-17,19-20,36-38H2,1H3,(H-,39,41,44,45);2-4,6,8-12,19,22,27,29H,1,5,7,13-18,20-21,36-38H2;2*1-2,4,6-10,16,19,25,27H,3,5,11-15,17-18,20,35-37H2,(H2-,38,40,43,44);1-2,4,6-10,16,19,25,27H,3,5,11-15,17-18,20,35-37H2,(H-,39,42,43,44)/p+5/t26-,28-;27-,29+;25-,27+;25-,27-;25-,27+/m00000/s1
InChIKeyNWZMWPCAJSTGKM-RLPRHBABSA-S
MW3081.57 g/mol
LogP9.66
Rot. Bonds85

About bis(2-aminoethyl)-(2-amino-2-oxoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium;bis(2-aminoethyl)-(2-amino-2-oxoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium;bis(2-aminoethyl)-[2-[[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentanoyl]amino]ethyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-(carboxymethyl)azanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-prop-2-enylazanium

bis(2-aminoethyl)-(2-amino-2-oxoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium;bis(2-aminoethyl)-(2-amino-2-oxoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium;bis(2-aminoethyl)-[2-[[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentanoyl]amino]ethyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-(carboxymethyl)azanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-prop-2-enylazanium (PubChem CID 161485406) has the molecular formula C157H207F15N33O15+5 and a molecular weight of 3081.57 g/mol. Its IUPAC name is bis(2-aminoethyl)-(2-amino-2-oxoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium;bis(2-aminoethyl)-(2-amino-2-oxoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium;bis(2-aminoethyl)-[2-[[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentanoyl]amino]ethyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-(carboxymethyl)azanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-prop-2-enylazanium.

Molecular Properties

Compound Namebis(2-aminoethyl)-(2-amino-2-oxoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium;bis(2-aminoethyl)-(2-amino-2-oxoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium;bis(2-aminoethyl)-[2-[[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentanoyl]amino]ethyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-(carboxymethyl)azanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-prop-2-enylazanium
PubChem CID161485406
Molecular FormulaC157H207F15N33O15+5
Molecular Weight3081.57 g/mol
Exact Mass3079.62
IUPAC Namebis(2-aminoethyl)-(2-amino-2-oxoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium;bis(2-aminoethyl)-(2-amino-2-oxoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium;bis(2-aminoethyl)-[2-[[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentanoyl]amino]ethyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-(carboxymethyl)azanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-prop-2-enylazanium
SMILESC=CC[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1.C[N+](CCN)(CCN)CCNC(=O)CC[C@H](N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1.NCC[N+](CCN)(CCC[C@H](N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1)CC(N)=O.NCC[N+](CCN)(CCC[C@H](N)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1)CC(=O)O.NCC[N+](CCN)(CCC[C@H](N)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1)CC(N)=O
InChIInChI=1S/C32H42F3N7O3.C32H41F3N6O2.2C31H40F3N7O3.C31H39F3N6O4/c1-42(15-12-36,16-13-37)17-14-39-30(44)11-10-26(38)31(45)41-28(19-22-6-8-25(9-7-22)32(33,34)35)29(43)20-23-18-24-4-2-3-5-27(24)40-21-23;1-2-15-41(17-13-36,18-14-37)16-5-7-27(38)31(43)40-29(20-23-9-11-26(12-10-23)32(33,34)35)30(42)21-24-19-25-6-3-4-8-28(25)39-22-24;2*32-31(33,34)24-9-7-21(8-10-24)17-27(28(42)18-22-16-23-4-1-2-6-26(23)39-19-22)40-30(44)25(37)5-3-13-41(14-11-35,15-12-36)20-29(38)43;32-31(33,34)24-9-7-21(8-10-24)17-27(28(41)18-22-16-23-4-1-2-6-26(23)38-19-22)39-30(44)25(37)5-3-13-40(14-11-35,15-12-36)20-29(42)43/h2-9,18,21,26,28H,10-17,19-20,36-38H2,1H3,(H-,39,41,44,45);2-4,6,8-12,19,22,27,29H,1,5,7,13-18,20-21,36-38H2;2*1-2,4,6-10,16,19,25,27H,3,5,11-15,17-18,20,35-37H2,(H2-,38,40,43,44);1-2,4,6-10,16,19,25,27H,3,5,11-15,17-18,20,35-37H2,(H-,39,42,43,44)/p+5/t26-,28-;27-,29+;25-,27+;25-,27-;25-,27+/m00000/s1
InChIKeyNWZMWPCAJSTGKM-RLPRHBABSA-S
XLogP9.66
TPSA838.18 Ų
H-Bond Donors24
H-Bond Acceptors34
Rotatable Bonds85
Heavy Atoms220
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003081.57
LogP ≤ 59.66
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze bis(2-aminoethyl)-(2-amino-2-oxoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium;bis(2-aminoethyl)-(2-amino-2-oxoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium;bis(2-aminoethyl)-[2-[[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentanoyl]amino]ethyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-(carboxymethyl)azanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-prop-2-enylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(2-aminoethyl)-(2-amino-2-oxoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium;bis(2-aminoethyl)-(2-amino-2-oxoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium;bis(2-aminoethyl)-[2-[[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentanoyl]amino]ethyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-(carboxymethyl)azanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-prop-2-enylazanium?
The IUPAC name of bis(2-aminoethyl)-(2-amino-2-oxoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium;bis(2-aminoethyl)-(2-amino-2-oxoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium;bis(2-aminoethyl)-[2-[[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentanoyl]amino]ethyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-(carboxymethyl)azanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-prop-2-enylazanium (CID 161485406) is bis(2-aminoethyl)-(2-amino-2-oxoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium;bis(2-aminoethyl)-(2-amino-2-oxoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium;bis(2-aminoethyl)-[2-[[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentanoyl]amino]ethyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-(carboxymethyl)azanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-prop-2-enylazanium.
What is the SMILES notation for bis(2-aminoethyl)-(2-amino-2-oxoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium;bis(2-aminoethyl)-(2-amino-2-oxoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium;bis(2-aminoethyl)-[2-[[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentanoyl]amino]ethyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-(carboxymethyl)azanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-prop-2-enylazanium?
The canonical SMILES for bis(2-aminoethyl)-(2-amino-2-oxoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium;bis(2-aminoethyl)-(2-amino-2-oxoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium;bis(2-aminoethyl)-[2-[[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentanoyl]amino]ethyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-(carboxymethyl)azanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-prop-2-enylazanium is C=CC[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1.C[N+](CCN)(CCN)CCNC(=O)CC[C@H](N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1.NCC[N+](CCN)(CCC[C@H](N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1)CC(N)=O.NCC[N+](CCN)(CCC[C@H](N)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1)CC(=O)O.NCC[N+](CCN)(CCC[C@H](N)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1)CC(N)=O.
What is the InChIKey of bis(2-aminoethyl)-(2-amino-2-oxoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium;bis(2-aminoethyl)-(2-amino-2-oxoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium;bis(2-aminoethyl)-[2-[[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentanoyl]amino]ethyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-(carboxymethyl)azanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-prop-2-enylazanium?
The InChIKey is NWZMWPCAJSTGKM-RLPRHBABSA-S. The full InChI is InChI=1S/C32H42F3N7O3.C32H41F3N6O2.2C31H40F3N7O3.C31H39F3N6O4/c1-42(15-12-36,16-13-37)17-14-39-30(44)11-10-26(38)31(45)41-28(19-22-6-8-25(9-7-22)32(33,34)35)29(43)20-23-18-24-4-2-3-5-27(24)40-21-23;1-2-15-41(17-13-36,18-14-37)16-5-7-27(38)31(43)40-29(20-23-9-11-26(12-10-23)32(33,34)35)30(42)21-24-19-25-6-3-4-8-28(25)39-22-24;2*32-31(33,34)24-9-7-21(8-10-24)17-27(28(42)18-22-16-23-4-1-2-6-26(23)39-19-22)40-30(44)25(37)5-3-13-41(14-11-35,15-12-36)20-29(38)43;32-31(33,34)24-9-7-21(8-10-24)17-27(28(41)18-22-16-23-4-1-2-6-26(23)38-19-22)39-30(44)25(37)5-3-13-40(14-11-35,15-12-36)20-29(42)43/h2-9,18,21,26,28H,10-17,19-20,36-38H2,1H3,(H-,39,41,44,45);2-4,6,8-12,19,22,27,29H,1,5,7,13-18,20-21,36-38H2;2*1-2,4,6-10,16,19,25,27H,3,5,11-15,17-18,20,35-37H2,(H2-,38,40,43,44);1-2,4,6-10,16,19,25,27H,3,5,11-15,17-18,20,35-37H2,(H-,39,42,43,44)/p+5/t26-,28-;27-,29+;25-,27+;25-,27-;25-,27+/m00000/s1.
What are the key properties of bis(2-aminoethyl)-(2-amino-2-oxoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium;bis(2-aminoethyl)-(2-amino-2-oxoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium;bis(2-aminoethyl)-[2-[[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentanoyl]amino]ethyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-(carboxymethyl)azanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-prop-2-enylazanium?
bis(2-aminoethyl)-(2-amino-2-oxoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium;bis(2-aminoethyl)-(2-amino-2-oxoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium;bis(2-aminoethyl)-[2-[[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentanoyl]amino]ethyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-(carboxymethyl)azanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-prop-2-enylazanium has a molecular weight of 3081.57 g/mol, XLogP of 9.66, 85 rotatable bonds, 24 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-aminoethyl)-(2-amino-2-oxoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium;bis(2-aminoethyl)-(2-amino-2-oxoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium;bis(2-aminoethyl)-[2-[[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentanoyl]amino]ethyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-(carboxymethyl)azanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-prop-2-enylazanium is sourced from PubChem (CID 161485406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).