(2R,5R)-5-amino-N',N'-bis(2-aminoethyl)-2-(3-aminopropyl)-4-oxo-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]heptanediamide;(2S)-2-amino-4-[3,5-bis(aminomethyl)piperazin-1-yl]-4-oxo-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]butanamide;(2S)-2-amino-5-[(3S,4S)-3,4-diaminocyclopentyl]-5-oxo-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]pentanamide;(2S)-2-amino-5-(1,3-diaminopropan-2-ylamino)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]pentanamide

C122H152F9N25O15 — CID 158404628

IUPAC(2R,5R)-5-amino-N',N'-bis(2-aminoethyl)-2-(3-aminopropyl)-4-oxo-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]heptanediamide;(2S)-2-amino-4-[3,5-bis(aminomethyl)piperazin-1-yl]-4-oxo-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]butanamide;(2S)-2-amino-5-[(3S,4S)-3,4-diaminocyclopentyl]-5-oxo-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]pentanamide;(2S)-2-amino-5-(1,3-diaminopropan-2-ylamino)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]pentanamide
SMILESNCC(CN)NCCC[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Cc1cnc2ccccc2c1.NCC1CN(C(=O)C[C@H](N)C(=O)N[C@@H](Cc2ccc(OC(F)(F)F)cc2)C(=O)Cc2cnc3ccccc3c2)CC(CN)N1.NCCC[C@H](CC(=O)[C@H](N)CC(=O)N(CCN)CCN)C(=O)N[C@@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1.N[C@@H](CCC(=O)C1C[C@H](N)[C@@H](N)C1)C(=O)N[C@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1
InChIInChI=1S/C34H44F3N7O5.C30H36F3N7O4.C30H34F3N5O4.C28H38N6O2/c35-34(36,37)49-26-9-7-22(8-10-26)17-29(31(46)18-23-16-24-4-1-2-6-28(24)42-21-23)43-33(48)25(5-3-11-38)19-30(45)27(41)20-32(47)44(14-12-39)15-13-40;31-30(32,33)44-23-7-5-18(6-8-23)10-26(27(41)11-19-9-20-3-1-2-4-25(20)37-15-19)39-29(43)24(36)12-28(42)40-16-21(13-34)38-22(14-35)17-40;31-30(32,33)42-21-7-5-17(6-8-21)12-26(28(40)13-18-11-19-3-1-2-4-25(19)37-16-18)38-29(41)22(34)9-10-27(39)20-14-23(35)24(36)15-20;29-17-23(18-30)32-14-6-10-24(31)28(36)34-26(13-12-20-7-2-1-3-8-20)27(35)16-21-15-22-9-4-5-11-25(22)33-19-21/h1-2,4,6-10,16,21,25,27,29H,3,5,11-15,17-20,38-41H2,(H,43,48);1-9,15,21-22,24,26,38H,10-14,16-17,34-36H2,(H,39,43);1-8,11,16,20,22-24,26H,9-10,12-15,34-36H2,(H,38,41);1-5,7-9,11,15,19,23-24,26,32H,6,10,12-14,16-18,29-31H2,(H,34,36)/t25-,27-,29+;21?,22?,24-,26-;22-,23-,24-,26+;24-,26-/m1000/s1
InChIKeyGYNILWWKDWHMSX-CHHWRLFOSA-N
MW2379.70 g/mol
LogP6.69
Rot. Bonds59

About (2R,5R)-5-amino-N',N'-bis(2-aminoethyl)-2-(3-aminopropyl)-4-oxo-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]heptanediamide;(2S)-2-amino-4-[3,5-bis(aminomethyl)piperazin-1-yl]-4-oxo-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]butanamide;(2S)-2-amino-5-[(3S,4S)-3,4-diaminocyclopentyl]-5-oxo-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]pentanamide;(2S)-2-amino-5-(1,3-diaminopropan-2-ylamino)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]pentanamide

(2R,5R)-5-amino-N',N'-bis(2-aminoethyl)-2-(3-aminopropyl)-4-oxo-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]heptanediamide;(2S)-2-amino-4-[3,5-bis(aminomethyl)piperazin-1-yl]-4-oxo-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]butanamide;(2S)-2-amino-5-[(3S,4S)-3,4-diaminocyclopentyl]-5-oxo-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]pentanamide;(2S)-2-amino-5-(1,3-diaminopropan-2-ylamino)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]pentanamide (PubChem CID 158404628) has the molecular formula C122H152F9N25O15 and a molecular weight of 2379.70 g/mol. Its IUPAC name is (2R,5R)-5-amino-N',N'-bis(2-aminoethyl)-2-(3-aminopropyl)-4-oxo-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]heptanediamide;(2S)-2-amino-4-[3,5-bis(aminomethyl)piperazin-1-yl]-4-oxo-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]butanamide;(2S)-2-amino-5-[(3S,4S)-3,4-diaminocyclopentyl]-5-oxo-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]pentanamide;(2S)-2-amino-5-(1,3-diaminopropan-2-ylamino)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]pentanamide.

Molecular Properties

Compound Name(2R,5R)-5-amino-N',N'-bis(2-aminoethyl)-2-(3-aminopropyl)-4-oxo-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]heptanediamide;(2S)-2-amino-4-[3,5-bis(aminomethyl)piperazin-1-yl]-4-oxo-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]butanamide;(2S)-2-amino-5-[(3S,4S)-3,4-diaminocyclopentyl]-5-oxo-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]pentanamide;(2S)-2-amino-5-(1,3-diaminopropan-2-ylamino)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]pentanamide
PubChem CID158404628
Molecular FormulaC122H152F9N25O15
Molecular Weight2379.70 g/mol
Exact Mass2378.18
IUPAC Name(2R,5R)-5-amino-N',N'-bis(2-aminoethyl)-2-(3-aminopropyl)-4-oxo-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]heptanediamide;(2S)-2-amino-4-[3,5-bis(aminomethyl)piperazin-1-yl]-4-oxo-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]butanamide;(2S)-2-amino-5-[(3S,4S)-3,4-diaminocyclopentyl]-5-oxo-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]pentanamide;(2S)-2-amino-5-(1,3-diaminopropan-2-ylamino)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]pentanamide
SMILESNCC(CN)NCCC[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Cc1cnc2ccccc2c1.NCC1CN(C(=O)C[C@H](N)C(=O)N[C@@H](Cc2ccc(OC(F)(F)F)cc2)C(=O)Cc2cnc3ccccc3c2)CC(CN)N1.NCCC[C@H](CC(=O)[C@H](N)CC(=O)N(CCN)CCN)C(=O)N[C@@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1.N[C@@H](CCC(=O)C1C[C@H](N)[C@@H](N)C1)C(=O)N[C@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1
InChIInChI=1S/C34H44F3N7O5.C30H36F3N7O4.C30H34F3N5O4.C28H38N6O2/c35-34(36,37)49-26-9-7-22(8-10-26)17-29(31(46)18-23-16-24-4-1-2-6-28(24)42-21-23)43-33(48)25(5-3-11-38)19-30(45)27(41)20-32(47)44(14-12-39)15-13-40;31-30(32,33)44-23-7-5-18(6-8-23)10-26(27(41)11-19-9-20-3-1-2-4-25(20)37-15-19)39-29(43)24(36)12-28(42)40-16-21(13-34)38-22(14-35)17-40;31-30(32,33)42-21-7-5-17(6-8-21)12-26(28(40)13-18-11-19-3-1-2-4-25(19)37-16-18)38-29(41)22(34)9-10-27(39)20-14-23(35)24(36)15-20;29-17-23(18-30)32-14-6-10-24(31)28(36)34-26(13-12-20-7-2-1-3-8-20)27(35)16-21-15-22-9-4-5-11-25(22)33-19-21/h1-2,4,6-10,16,21,25,27,29H,3,5,11-15,17-20,38-41H2,(H,43,48);1-9,15,21-22,24,26,38H,10-14,16-17,34-36H2,(H,39,43);1-8,11,16,20,22-24,26H,9-10,12-15,34-36H2,(H,38,41);1-5,7-9,11,15,19,23-24,26,32H,6,10,12-14,16-18,29-31H2,(H,34,36)/t25-,27-,29+;21?,22?,24-,26-;22-,23-,24-,26+;24-,26-/m1000/s1
InChIKeyGYNILWWKDWHMSX-CHHWRLFOSA-N
XLogP6.69
TPSA701.01 Ų
H-Bond Donors19
H-Bond Acceptors34
Rotatable Bonds59
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002379.70
LogP ≤ 56.69
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze (2R,5R)-5-amino-N',N'-bis(2-aminoethyl)-2-(3-aminopropyl)-4-oxo-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]heptanediamide;(2S)-2-amino-4-[3,5-bis(aminomethyl)piperazin-1-yl]-4-oxo-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]butanamide;(2S)-2-amino-5-[(3S,4S)-3,4-diaminocyclopentyl]-5-oxo-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]pentanamide;(2S)-2-amino-5-(1,3-diaminopropan-2-ylamino)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-5-[(3S,4S)-3,4-diaminopyrrolidin-1-yl]-5-oxo-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanamide
CID 59366737
(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
2-amino-5-(3,4-diaminopyrrolidin-1-yl)-5-oxo-N-[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanamide
CID 72271830
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
(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(4-methoxyphenyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methoxy-3-pyridinyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxo-5-phenylpentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxo-5-pyridin-3-ylpentanamide
CID 157630651
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)-[(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-[[(E)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]amino]pentyl]-methylazanium
CID 158361410
cis-(1R,2S)-1-N-[2-(dimethylamino)ethyl]-2-N-hydroxy-1-[[4-[[2-(trifluoromethyl)quinolin-4-yl]methoxy]phenyl]methyl]cyclopropane-1,2-dicarboxamide;cis-(1R,2S)-2-N-hydroxy-1-N,1-N-dimethyl-1-[[4-[[2-(trifluoromethyl)quinolin-4-yl]methoxy]phenyl]methyl]cyclopropane-1,2-dicarboxamide;cis-(1R,2S)-2-N-hydroxy-1-[[4-[(2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1,2-dicarboxamide
CID 158469425
CID 159146706
CID 159146706
(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(3-methoxyphenyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(4-methylphenyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(5-methyl-3-pyridinyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methyl-3-pyridinyl)-4-oxopentanamide
CID 159690195
[(4S)-4-amino-5-[[(2S)-1-cyclohexyl-3-oxo-4-quinolin-3-ylbutan-2-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(3R)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(sulfanylmethyl)phenyl]butan-2-yl]amino]pentyl]-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 159771661

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-amino-N',N'-bis(2-aminoethyl)-2-(3-aminopropyl)-4-oxo-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]heptanediamide;(2S)-2-amino-4-[3,5-bis(aminomethyl)piperazin-1-yl]-4-oxo-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]butanamide;(2S)-2-amino-5-[(3S,4S)-3,4-diaminocyclopentyl]-5-oxo-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]pentanamide;(2S)-2-amino-5-(1,3-diaminopropan-2-ylamino)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]pentanamide?
The IUPAC name of (2R,5R)-5-amino-N',N'-bis(2-aminoethyl)-2-(3-aminopropyl)-4-oxo-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]heptanediamide;(2S)-2-amino-4-[3,5-bis(aminomethyl)piperazin-1-yl]-4-oxo-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]butanamide;(2S)-2-amino-5-[(3S,4S)-3,4-diaminocyclopentyl]-5-oxo-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]pentanamide;(2S)-2-amino-5-(1,3-diaminopropan-2-ylamino)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]pentanamide (CID 158404628) is (2R,5R)-5-amino-N',N'-bis(2-aminoethyl)-2-(3-aminopropyl)-4-oxo-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]heptanediamide;(2S)-2-amino-4-[3,5-bis(aminomethyl)piperazin-1-yl]-4-oxo-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]butanamide;(2S)-2-amino-5-[(3S,4S)-3,4-diaminocyclopentyl]-5-oxo-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]pentanamide;(2S)-2-amino-5-(1,3-diaminopropan-2-ylamino)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]pentanamide.
What is the SMILES notation for (2R,5R)-5-amino-N',N'-bis(2-aminoethyl)-2-(3-aminopropyl)-4-oxo-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]heptanediamide;(2S)-2-amino-4-[3,5-bis(aminomethyl)piperazin-1-yl]-4-oxo-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]butanamide;(2S)-2-amino-5-[(3S,4S)-3,4-diaminocyclopentyl]-5-oxo-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]pentanamide;(2S)-2-amino-5-(1,3-diaminopropan-2-ylamino)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]pentanamide?
The canonical SMILES for (2R,5R)-5-amino-N',N'-bis(2-aminoethyl)-2-(3-aminopropyl)-4-oxo-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]heptanediamide;(2S)-2-amino-4-[3,5-bis(aminomethyl)piperazin-1-yl]-4-oxo-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]butanamide;(2S)-2-amino-5-[(3S,4S)-3,4-diaminocyclopentyl]-5-oxo-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]pentanamide;(2S)-2-amino-5-(1,3-diaminopropan-2-ylamino)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]pentanamide is NCC(CN)NCCC[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Cc1cnc2ccccc2c1.NCC1CN(C(=O)C[C@H](N)C(=O)N[C@@H](Cc2ccc(OC(F)(F)F)cc2)C(=O)Cc2cnc3ccccc3c2)CC(CN)N1.NCCC[C@H](CC(=O)[C@H](N)CC(=O)N(CCN)CCN)C(=O)N[C@@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1.N[C@@H](CCC(=O)C1C[C@H](N)[C@@H](N)C1)C(=O)N[C@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1.
What is the InChIKey of (2R,5R)-5-amino-N',N'-bis(2-aminoethyl)-2-(3-aminopropyl)-4-oxo-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]heptanediamide;(2S)-2-amino-4-[3,5-bis(aminomethyl)piperazin-1-yl]-4-oxo-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]butanamide;(2S)-2-amino-5-[(3S,4S)-3,4-diaminocyclopentyl]-5-oxo-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]pentanamide;(2S)-2-amino-5-(1,3-diaminopropan-2-ylamino)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]pentanamide?
The InChIKey is GYNILWWKDWHMSX-CHHWRLFOSA-N. The full InChI is InChI=1S/C34H44F3N7O5.C30H36F3N7O4.C30H34F3N5O4.C28H38N6O2/c35-34(36,37)49-26-9-7-22(8-10-26)17-29(31(46)18-23-16-24-4-1-2-6-28(24)42-21-23)43-33(48)25(5-3-11-38)19-30(45)27(41)20-32(47)44(14-12-39)15-13-40;31-30(32,33)44-23-7-5-18(6-8-23)10-26(27(41)11-19-9-20-3-1-2-4-25(20)37-15-19)39-29(43)24(36)12-28(42)40-16-21(13-34)38-22(14-35)17-40;31-30(32,33)42-21-7-5-17(6-8-21)12-26(28(40)13-18-11-19-3-1-2-4-25(19)37-16-18)38-29(41)22(34)9-10-27(39)20-14-23(35)24(36)15-20;29-17-23(18-30)32-14-6-10-24(31)28(36)34-26(13-12-20-7-2-1-3-8-20)27(35)16-21-15-22-9-4-5-11-25(22)33-19-21/h1-2,4,6-10,16,21,25,27,29H,3,5,11-15,17-20,38-41H2,(H,43,48);1-9,15,21-22,24,26,38H,10-14,16-17,34-36H2,(H,39,43);1-8,11,16,20,22-24,26H,9-10,12-15,34-36H2,(H,38,41);1-5,7-9,11,15,19,23-24,26,32H,6,10,12-14,16-18,29-31H2,(H,34,36)/t25-,27-,29+;21?,22?,24-,26-;22-,23-,24-,26+;24-,26-/m1000/s1.
What are the key properties of (2R,5R)-5-amino-N',N'-bis(2-aminoethyl)-2-(3-aminopropyl)-4-oxo-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]heptanediamide;(2S)-2-amino-4-[3,5-bis(aminomethyl)piperazin-1-yl]-4-oxo-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]butanamide;(2S)-2-amino-5-[(3S,4S)-3,4-diaminocyclopentyl]-5-oxo-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]pentanamide;(2S)-2-amino-5-(1,3-diaminopropan-2-ylamino)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]pentanamide?
(2R,5R)-5-amino-N',N'-bis(2-aminoethyl)-2-(3-aminopropyl)-4-oxo-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]heptanediamide;(2S)-2-amino-4-[3,5-bis(aminomethyl)piperazin-1-yl]-4-oxo-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]butanamide;(2S)-2-amino-5-[(3S,4S)-3,4-diaminocyclopentyl]-5-oxo-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]pentanamide;(2S)-2-amino-5-(1,3-diaminopropan-2-ylamino)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]pentanamide has a molecular weight of 2379.70 g/mol, XLogP of 6.69, 59 rotatable bonds, 19 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-amino-N',N'-bis(2-aminoethyl)-2-(3-aminopropyl)-4-oxo-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]heptanediamide;(2S)-2-amino-4-[3,5-bis(aminomethyl)piperazin-1-yl]-4-oxo-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]butanamide;(2S)-2-amino-5-[(3S,4S)-3,4-diaminocyclopentyl]-5-oxo-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]pentanamide;(2S)-2-amino-5-(1,3-diaminopropan-2-ylamino)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]pentanamide is sourced from PubChem (CID 158404628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).