[(4S)-4-amino-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-3-ylpentan-3-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]amino]pentyl]-bis(1,3-diaminopropan-2-yl)-methylazanium;bis(2-aminoethyl)-[(4S)-4-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-3-ylpentan-3-yl]amino]-4-[[(2S)-2,7-diamino-7-iminoheptanoyl]amino]-5-oxopentyl]-methylazanium

C132H205F3N30O10S+4 — CID 159239819

About [(4S)-4-amino-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-3-ylpentan-3-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]amino]pentyl]-bis(1,3-diaminopropan-2-yl)-methylazanium;bis(2-aminoethyl)-[(4S)-4-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-3-ylpentan-3-yl]amino]-4-[[(2S)-2,7-diamino-7-iminoheptanoyl]amino]-5-oxopentyl]-methylazanium

[(4S)-4-amino-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-3-ylpentan-3-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]amino]pentyl]-bis(1,3-diaminopropan-2-yl)-methylazanium;bis(2-aminoethyl)-[(4S)-4-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-3-ylpentan-3-yl]amino]-4-[[(2S)-2,7-diamino-7-iminoheptanoyl]amino]-5-oxopentyl]-methylazanium (PubChem CID 159239819) has the molecular formula C132H205F3N30O10S+4 and a molecular weight of 2461.35 g/mol. Its IUPAC name is [(4S)-4-amino-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-3-ylpentan-3-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]amino]pentyl]-bis(1,3-diaminopropan-2-yl)-methylazanium;bis(2-aminoethyl)-[(4S)-4-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-3-ylpentan-3-yl]amino]-4-[[(2S)-2,7-diamino-7-iminoheptanoyl]amino]-5-oxopentyl]-methylazanium.

Molecular Properties

• Compound Name: [(4S)-4-amino-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-3-ylpentan-3-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]amino]pentyl]-bis(1,3-diaminopropan-2-yl)-methylazanium;bis(2-aminoethyl)-[(4S)-4-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-3-ylpentan-3-yl]amino]-4-[[(2S)-2,7-diamino-7-iminoheptanoyl]amino]-5-oxopentyl]-methylazanium
• PubChem CID: 159239819
• Molecular Formula: C132H205F3N30O10S+4
• Molecular Weight: 2461.35 g/mol
• Exact Mass: 2459.61
• IUPAC Name: [(4S)-4-amino-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-3-ylpentan-3-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]amino]pentyl]-bis(1,3-diaminopropan-2-yl)-methylazanium;bis(2-aminoethyl)-[(4S)-4-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-3-ylpentan-3-yl]amino]-4-[[(2S)-2,7-diamino-7-iminoheptanoyl]amino]-5-oxopentyl]-methylazanium
• SMILES: C[N+](CCC[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Cc1cnc2ccccc2c1)(C(CN)CN)C(CN)CN.C[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@@H](CCC1CCCCC1)C(=O)Cc1cnc2ccccc2c1.C[N+](CCN)(CCN)CCC[C@H](NC(=O)[C@H](N)CS)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1.[H]/N=C(\N)CCCC[C@H](N)C(=O)N[C@@H](CCC[N+](C)(CCN)CCN)C(=O)N[C@@H](CCC1CCCCC1)C(=O)Cc1cnc2ccccc2c1
• InChI: InChI=1S/C37H61N9O3.C33H44F3N7O3S.C32H48N8O2.C30H48N6O2/c1-46(22-19-38,23-20-39)21-9-15-33(45-36(48)30(40)13-6-8-16-35(41)42)37(49)44-32(18-17-27-10-3-2-4-11-27)34(47)25-28-24-29-12-5-7-14-31(29)43-26-28;1-43(15-12-37,16-13-38)14-4-7-28(41-31(45)26(39)21-47)32(46)42-29(18-22-8-10-25(11-9-22)33(34,35)36)30(44)19-23-17-24-5-2-3-6-27(24)40-20-23;1-40(26(18-33)19-34,27(20-35)21-36)15-7-11-28(37)32(42)39-30(14-13-23-8-3-2-4-9-23)31(41)17-24-16-25-10-5-6-12-29(25)38-22-24;1-36(18-15-31,19-16-32)17-7-11-26(33)30(38)35-28(14-13-23-8-3-2-4-9-23)29(37)21-24-20-25-10-5-6-12-27(25)34-22-24/h5,7,12,14,24,26-27,30,32-33H,2-4,6,8-11,13,15-23,25,38-40H2,1H3,(H4-,41,42,44,45,48,49);2-3,5-6,8-11,17,20,26,28-29H,4,7,12-16,18-19,21,37-39H2,1H3,(H2-,41,42,45,46,47);2-6,8-10,12,16,22,26-28,30H,7,11,13-15,17-21,33-37H2,1H3;5-6,10,12,20,22-23,26,28H,2-4,7-9,11,13-19,21,31-33H2,1H3/p+4/t30-,32-,33-;26-,28+,29-;28-,30-;26-,28-/m0100/s1
• InChIKey: KTYARRHMKIQHLQ-FWDBNXDDSA-R
• XLogP: 7.88
• TPSA: 708.59 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 30
• Rotatable Bonds: 75
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2461.35
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-amino-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-3-ylpentan-3-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]amino]pentyl]-bis(1,3-diaminopropan-2-yl)-methylazanium;bis(2-aminoethyl)-[(4S)-4-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-3-ylpentan-3-yl]amino]-4-[[(2S)-2,7-diamino-7-iminoheptanoyl]amino]-5-oxopentyl]-methylazanium?

The IUPAC name of [(4S)-4-amino-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-3-ylpentan-3-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]amino]pentyl]-bis(1,3-diaminopropan-2-yl)-methylazanium;bis(2-aminoethyl)-[(4S)-4-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-3-ylpentan-3-yl]amino]-4-[[(2S)-2,7-diamino-7-iminoheptanoyl]amino]-5-oxopentyl]-methylazanium (CID 159239819) is [(4S)-4-amino-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-3-ylpentan-3-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]amino]pentyl]-bis(1,3-diaminopropan-2-yl)-methylazanium;bis(2-aminoethyl)-[(4S)-4-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-3-ylpentan-3-yl]amino]-4-[[(2S)-2,7-diamino-7-iminoheptanoyl]amino]-5-oxopentyl]-methylazanium.

What is the SMILES notation for [(4S)-4-amino-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-3-ylpentan-3-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]amino]pentyl]-bis(1,3-diaminopropan-2-yl)-methylazanium;bis(2-aminoethyl)-[(4S)-4-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-3-ylpentan-3-yl]amino]-4-[[(2S)-2,7-diamino-7-iminoheptanoyl]amino]-5-oxopentyl]-methylazanium?

The canonical SMILES for [(4S)-4-amino-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-3-ylpentan-3-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]amino]pentyl]-bis(1,3-diaminopropan-2-yl)-methylazanium;bis(2-aminoethyl)-[(4S)-4-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-3-ylpentan-3-yl]amino]-4-[[(2S)-2,7-diamino-7-iminoheptanoyl]amino]-5-oxopentyl]-methylazanium is C[N+](CCC[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Cc1cnc2ccccc2c1)(C(CN)CN)C(CN)CN.C[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@@H](CCC1CCCCC1)C(=O)Cc1cnc2ccccc2c1.C[N+](CCN)(CCN)CCC[C@H](NC(=O)[C@H](N)CS)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1.[H]/N=C(\N)CCCC[C@H](N)C(=O)N[C@@H](CCC[N+](C)(CCN)CCN)C(=O)N[C@@H](CCC1CCCCC1)C(=O)Cc1cnc2ccccc2c1.

What is the InChIKey of [(4S)-4-amino-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-3-ylpentan-3-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]amino]pentyl]-bis(1,3-diaminopropan-2-yl)-methylazanium;bis(2-aminoethyl)-[(4S)-4-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-3-ylpentan-3-yl]amino]-4-[[(2S)-2,7-diamino-7-iminoheptanoyl]amino]-5-oxopentyl]-methylazanium?

The InChIKey is KTYARRHMKIQHLQ-FWDBNXDDSA-R. The full InChI is InChI=1S/C37H61N9O3.C33H44F3N7O3S.C32H48N8O2.C30H48N6O2/c1-46(22-19-38,23-20-39)21-9-15-33(45-36(48)30(40)13-6-8-16-35(41)42)37(49)44-32(18-17-27-10-3-2-4-11-27)34(47)25-28-24-29-12-5-7-14-31(29)43-26-28;1-43(15-12-37,16-13-38)14-4-7-28(41-31(45)26(39)21-47)32(46)42-29(18-22-8-10-25(11-9-22)33(34,35)36)30(44)19-23-17-24-5-2-3-6-27(24)40-20-23;1-40(26(18-33)19-34,27(20-35)21-36)15-7-11-28(37)32(42)39-30(14-13-23-8-3-2-4-9-23)31(41)17-24-16-25-10-5-6-12-29(25)38-22-24;1-36(18-15-31,19-16-32)17-7-11-26(33)30(38)35-28(14-13-23-8-3-2-4-9-23)29(37)21-24-20-25-10-5-6-12-27(25)34-22-24/h5,7,12,14,24,26-27,30,32-33H,2-4,6,8-11,13,15-23,25,38-40H2,1H3,(H4-,41,42,44,45,48,49);2-3,5-6,8-11,17,20,26,28-29H,4,7,12-16,18-19,21,37-39H2,1H3,(H2-,41,42,45,46,47);2-6,8-10,12,16,22,26-28,30H,7,11,13-15,17-21,33-37H2,1H3;5-6,10,12,20,22-23,26,28H,2-4,7-9,11,13-19,21,31-33H2,1H3/p+4/t30-,32-,33-;26-,28+,29-;28-,30-;26-,28-/m0100/s1.

What are the key properties of [(4S)-4-amino-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-3-ylpentan-3-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]amino]pentyl]-bis(1,3-diaminopropan-2-yl)-methylazanium;bis(2-aminoethyl)-[(4S)-4-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-3-ylpentan-3-yl]amino]-4-[[(2S)-2,7-diamino-7-iminoheptanoyl]amino]-5-oxopentyl]-methylazanium?

[(4S)-4-amino-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-3-ylpentan-3-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]amino]pentyl]-bis(1,3-diaminopropan-2-yl)-methylazanium;bis(2-aminoethyl)-[(4S)-4-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-3-ylpentan-3-yl]amino]-4-[[(2S)-2,7-diamino-7-iminoheptanoyl]amino]-5-oxopentyl]-methylazanium has a molecular weight of 2461.35 g/mol, XLogP of 7.88, 75 rotatable bonds, 23 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4-amino-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-3-ylpentan-3-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]amino]pentyl]-bis(1,3-diaminopropan-2-yl)-methylazanium;bis(2-aminoethyl)-[(4S)-4-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-3-ylpentan-3-yl]amino]-4-[[(2S)-2,7-diamino-7-iminoheptanoyl]amino]-5-oxopentyl]-methylazanium is sourced from PubChem (CID 159239819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).