[(4S)-4-amino-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-6-ylpentan-3-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-6-ylpentan-3-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-6-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(3R)-2-oxo-1-quinolin-6-yl-5-[4-(trifluoromethyl)phenyl]pentan-3-yl]amino]pentyl]-methylazanium

C121H174F6N24O8+4 — CID 158183959

IUPAC[(4S)-4-amino-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-6-ylpentan-3-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-6-ylpentan-3-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-6-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(3R)-2-oxo-1-quinolin-6-yl-5-[4-(trifluoromethyl)phenyl]pentan-3-yl]amino]pentyl]-methylazanium
SMILESC[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@@H](CCC1CCCCC1)C(=O)Cc1ccc2ncccc2c1.C[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Cc1ccc2ncccc2c1.C[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1ccc2ncccc2c1.C[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@H](CCc1ccc(C(F)(F)F)cc1)C(=O)Cc1ccc2ncccc2c1
InChIInChI=1S/C31H41F3N6O2.C30H39F3N6O2.C30H48N6O2.C30H42N6O2/c1-40(18-14-35,19-15-36)17-3-5-26(37)30(42)39-28(13-8-22-6-10-25(11-7-22)31(32,33)34)29(41)21-23-9-12-27-24(20-23)4-2-16-38-27;1-39(16-12-34,17-13-35)15-3-5-25(36)29(41)38-27(19-21-6-9-24(10-7-21)30(31,32)33)28(40)20-22-8-11-26-23(18-22)4-2-14-37-26;2*1-36(19-15-31,20-16-32)18-6-10-26(33)30(38)35-28(14-11-23-7-3-2-4-8-23)29(37)22-24-12-13-27-25(21-24)9-5-17-34-27/h2,4,6-7,9-12,16,20,26,28H,3,5,8,13-15,17-19,21,35-37H2,1H3;2,4,6-11,14,18,25,27H,3,5,12-13,15-17,19-20,34-36H2,1H3;5,9,12-13,17,21,23,26,28H,2-4,6-8,10-11,14-16,18-20,22,31-33H2,1H3;2-5,7-9,12-13,17,21,26,28H,6,10-11,14-16,18-20,22,31-33H2,1H3/p+4/t26-,28+;25-,27-;2*26-,28-/m0000/s1
InChIKeyFYXSRBBIJZXBPL-ZGSOVLHDSA-R
MW2206.87 g/mol
LogP10.12
Rot. Bonds63

About [(4S)-4-amino-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-6-ylpentan-3-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-6-ylpentan-3-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-6-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(3R)-2-oxo-1-quinolin-6-yl-5-[4-(trifluoromethyl)phenyl]pentan-3-yl]amino]pentyl]-methylazanium

[(4S)-4-amino-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-6-ylpentan-3-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-6-ylpentan-3-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-6-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(3R)-2-oxo-1-quinolin-6-yl-5-[4-(trifluoromethyl)phenyl]pentan-3-yl]amino]pentyl]-methylazanium (PubChem CID 158183959) has the molecular formula C121H174F6N24O8+4 and a molecular weight of 2206.87 g/mol. Its IUPAC name is [(4S)-4-amino-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-6-ylpentan-3-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-6-ylpentan-3-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-6-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(3R)-2-oxo-1-quinolin-6-yl-5-[4-(trifluoromethyl)phenyl]pentan-3-yl]amino]pentyl]-methylazanium.

Molecular Properties

Compound Name[(4S)-4-amino-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-6-ylpentan-3-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-6-ylpentan-3-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-6-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(3R)-2-oxo-1-quinolin-6-yl-5-[4-(trifluoromethyl)phenyl]pentan-3-yl]amino]pentyl]-methylazanium
PubChem CID158183959
Molecular FormulaC121H174F6N24O8+4
Molecular Weight2206.87 g/mol
Exact Mass2205.38
IUPAC Name[(4S)-4-amino-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-6-ylpentan-3-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-6-ylpentan-3-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-6-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(3R)-2-oxo-1-quinolin-6-yl-5-[4-(trifluoromethyl)phenyl]pentan-3-yl]amino]pentyl]-methylazanium
SMILESC[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@@H](CCC1CCCCC1)C(=O)Cc1ccc2ncccc2c1.C[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Cc1ccc2ncccc2c1.C[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1ccc2ncccc2c1.C[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@H](CCc1ccc(C(F)(F)F)cc1)C(=O)Cc1ccc2ncccc2c1
InChIInChI=1S/C31H41F3N6O2.C30H39F3N6O2.C30H48N6O2.C30H42N6O2/c1-40(18-14-35,19-15-36)17-3-5-26(37)30(42)39-28(13-8-22-6-10-25(11-7-22)31(32,33)34)29(41)21-23-9-12-27-24(20-23)4-2-16-38-27;1-39(16-12-34,17-13-35)15-3-5-25(36)29(41)38-27(19-21-6-9-24(10-7-21)30(31,32)33)28(40)20-22-8-11-26-23(18-22)4-2-14-37-26;2*1-36(19-15-31,20-16-32)18-6-10-26(33)30(38)35-28(14-11-23-7-3-2-4-8-23)29(37)22-24-12-13-27-25(21-24)9-5-17-34-27/h2,4,6-7,9-12,16,20,26,28H,3,5,8,13-15,17-19,21,35-37H2,1H3;2,4,6-11,14,18,25,27H,3,5,12-13,15-17,19-20,34-36H2,1H3;5,9,12-13,17,21,23,26,28H,2-4,6-8,10-11,14-16,18-20,22,31-33H2,1H3;2-5,7-9,12-13,17,21,26,28H,6,10-11,14-16,18-20,22,31-33H2,1H3/p+4/t26-,28+;25-,27-;2*26-,28-/m0000/s1
InChIKeyFYXSRBBIJZXBPL-ZGSOVLHDSA-R
XLogP10.12
TPSA548.48 Ų
H-Bond Donors16
H-Bond Acceptors24
Rotatable Bonds63
Heavy Atoms159
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002206.87
LogP ≤ 510.12
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze [(4S)-4-amino-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-6-ylpentan-3-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-6-ylpentan-3-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-6-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(3R)-2-oxo-1-quinolin-6-yl-5-[4-(trifluoromethyl)phenyl]pentan-3-yl]amino]pentyl]-methylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-amino-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-6-ylpentan-3-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-6-ylpentan-3-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-6-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(3R)-2-oxo-1-quinolin-6-yl-5-[4-(trifluoromethyl)phenyl]pentan-3-yl]amino]pentyl]-methylazanium?
The IUPAC name of [(4S)-4-amino-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-6-ylpentan-3-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-6-ylpentan-3-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-6-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(3R)-2-oxo-1-quinolin-6-yl-5-[4-(trifluoromethyl)phenyl]pentan-3-yl]amino]pentyl]-methylazanium (CID 158183959) is [(4S)-4-amino-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-6-ylpentan-3-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-6-ylpentan-3-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-6-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(3R)-2-oxo-1-quinolin-6-yl-5-[4-(trifluoromethyl)phenyl]pentan-3-yl]amino]pentyl]-methylazanium.
What is the SMILES notation for [(4S)-4-amino-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-6-ylpentan-3-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-6-ylpentan-3-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-6-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(3R)-2-oxo-1-quinolin-6-yl-5-[4-(trifluoromethyl)phenyl]pentan-3-yl]amino]pentyl]-methylazanium?
The canonical SMILES for [(4S)-4-amino-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-6-ylpentan-3-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-6-ylpentan-3-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-6-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(3R)-2-oxo-1-quinolin-6-yl-5-[4-(trifluoromethyl)phenyl]pentan-3-yl]amino]pentyl]-methylazanium is C[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@@H](CCC1CCCCC1)C(=O)Cc1ccc2ncccc2c1.C[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Cc1ccc2ncccc2c1.C[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1ccc2ncccc2c1.C[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@H](CCc1ccc(C(F)(F)F)cc1)C(=O)Cc1ccc2ncccc2c1.
What is the InChIKey of [(4S)-4-amino-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-6-ylpentan-3-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-6-ylpentan-3-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-6-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(3R)-2-oxo-1-quinolin-6-yl-5-[4-(trifluoromethyl)phenyl]pentan-3-yl]amino]pentyl]-methylazanium?
The InChIKey is FYXSRBBIJZXBPL-ZGSOVLHDSA-R. The full InChI is InChI=1S/C31H41F3N6O2.C30H39F3N6O2.C30H48N6O2.C30H42N6O2/c1-40(18-14-35,19-15-36)17-3-5-26(37)30(42)39-28(13-8-22-6-10-25(11-7-22)31(32,33)34)29(41)21-23-9-12-27-24(20-23)4-2-16-38-27;1-39(16-12-34,17-13-35)15-3-5-25(36)29(41)38-27(19-21-6-9-24(10-7-21)30(31,32)33)28(40)20-22-8-11-26-23(18-22)4-2-14-37-26;2*1-36(19-15-31,20-16-32)18-6-10-26(33)30(38)35-28(14-11-23-7-3-2-4-8-23)29(37)22-24-12-13-27-25(21-24)9-5-17-34-27/h2,4,6-7,9-12,16,20,26,28H,3,5,8,13-15,17-19,21,35-37H2,1H3;2,4,6-11,14,18,25,27H,3,5,12-13,15-17,19-20,34-36H2,1H3;5,9,12-13,17,21,23,26,28H,2-4,6-8,10-11,14-16,18-20,22,31-33H2,1H3;2-5,7-9,12-13,17,21,26,28H,6,10-11,14-16,18-20,22,31-33H2,1H3/p+4/t26-,28+;25-,27-;2*26-,28-/m0000/s1.
What are the key properties of [(4S)-4-amino-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-6-ylpentan-3-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-6-ylpentan-3-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-6-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(3R)-2-oxo-1-quinolin-6-yl-5-[4-(trifluoromethyl)phenyl]pentan-3-yl]amino]pentyl]-methylazanium?
[(4S)-4-amino-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-6-ylpentan-3-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-6-ylpentan-3-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-6-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(3R)-2-oxo-1-quinolin-6-yl-5-[4-(trifluoromethyl)phenyl]pentan-3-yl]amino]pentyl]-methylazanium has a molecular weight of 2206.87 g/mol, XLogP of 10.12, 63 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-amino-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-6-ylpentan-3-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-6-ylpentan-3-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-6-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(3R)-2-oxo-1-quinolin-6-yl-5-[4-(trifluoromethyl)phenyl]pentan-3-yl]amino]pentyl]-methylazanium is sourced from PubChem (CID 158183959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).