bis(2-aminoethyl)-[(4S)-4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium

C33H46F3N8O3S+ — CID 25132415

IUPACbis(2-aminoethyl)-[(4S)-4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium
SMILESC[N+](CCN)(CCN)CCC[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CCc1cccc(C(F)(F)F)c1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C33H45F3N8O3S/c1-44(16-13-37,17-14-38)15-5-10-28(42-30(45)26(39)21-48)32(47)43-29(12-11-22-6-4-8-24(18-22)33(34,35)36)31(46)41-25-19-23-7-2-3-9-27(23)40-20-25/h2-4,6-9,18-20,26,28-29H,5,10-17,21,37-39H2,1H3,(H3-,41,42,43,45,46,47,48)/p+1/t26-,28-,29-/m0/s1
InChIKeyYBEJTHUMDOLDKS-ZXRKZBAXSA-O
MW691.85 g/mol
LogP2.20
Rot. Bonds18

About bis(2-aminoethyl)-[(4S)-4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium

bis(2-aminoethyl)-[(4S)-4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium (PubChem CID 25132415) has the molecular formula C33H46F3N8O3S+ and a molecular weight of 691.85 g/mol. Its IUPAC name is bis(2-aminoethyl)-[(4S)-4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium.

Molecular Properties

Compound Namebis(2-aminoethyl)-[(4S)-4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium
PubChem CID25132415
Molecular FormulaC33H46F3N8O3S+
Molecular Weight691.85 g/mol
Exact Mass691.34
IUPAC Namebis(2-aminoethyl)-[(4S)-4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium
SMILESC[N+](CCN)(CCN)CCC[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CCc1cccc(C(F)(F)F)c1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C33H45F3N8O3S/c1-44(16-13-37,17-14-38)15-5-10-28(42-30(45)26(39)21-48)32(47)43-29(12-11-22-6-4-8-24(18-22)33(34,35)36)31(46)41-25-19-23-7-2-3-9-27(23)40-20-25/h2-4,6-9,18-20,26,28-29H,5,10-17,21,37-39H2,1H3,(H3-,41,42,43,45,46,47,48)/p+1/t26-,28-,29-/m0/s1
InChIKeyYBEJTHUMDOLDKS-ZXRKZBAXSA-O
XLogP2.20
TPSA178.25 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.85
LogP ≤ 52.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze bis(2-aminoethyl)-[(4S)-4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium with MolForge

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Related Compounds

amino-bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium
CID 25130723
[(4S)-4-amino-5-[[(2S)-1-(1,3-benzoxazol-2-ylamino)-1-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium
CID 25128619
bis(2-aminoethyl)-[(4S)-4-amino-5-[[(2S,3R)-3-hydroxy-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-5-oxopentyl]-methylazanium
CID 25130717
bis[2-(aminomethylideneamino)ethyl]-[(4S)-4-amino-5-oxo-5-[[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]amino]pentyl]-methylazanium
CID 25129343
(2S)-2,5-diamino-N-[(2R)-4-(3-fluorophenyl)-1-oxo-1-(quinolin-3-ylamino)butan-2-yl]pentanamide
CID 24969499
bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-(carboxymethyl)azanium
CID 88564738
(2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide
CID 11697755
(2S)-2,5-diamino-N-[(2S)-4-(4-fluorophenyl)-1-oxo-1-(quinolin-3-ylamino)butan-2-yl]pentanamide
CID 66963186
[(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
(2S)-2-amino-N',N'-bis(aminomethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide
CID 46221696
tert-butyl N-[5-amino-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]amino]pentan-2-yl]carbamate
CID 59366753
(2S)-2,4,6-triamino-4-(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]hexanamide
CID 46223454

Frequently Asked Questions

What is the IUPAC name of bis(2-aminoethyl)-[(4S)-4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium?
The IUPAC name of bis(2-aminoethyl)-[(4S)-4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium (CID 25132415) is bis(2-aminoethyl)-[(4S)-4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium.
What is the SMILES notation for bis(2-aminoethyl)-[(4S)-4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium?
The canonical SMILES for bis(2-aminoethyl)-[(4S)-4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium is C[N+](CCN)(CCN)CCC[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CCc1cccc(C(F)(F)F)c1)C(=O)Nc1cnc2ccccc2c1.
What is the InChIKey of bis(2-aminoethyl)-[(4S)-4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium?
The InChIKey is YBEJTHUMDOLDKS-ZXRKZBAXSA-O. The full InChI is InChI=1S/C33H45F3N8O3S/c1-44(16-13-37,17-14-38)15-5-10-28(42-30(45)26(39)21-48)32(47)43-29(12-11-22-6-4-8-24(18-22)33(34,35)36)31(46)41-25-19-23-7-2-3-9-27(23)40-20-25/h2-4,6-9,18-20,26,28-29H,5,10-17,21,37-39H2,1H3,(H3-,41,42,43,45,46,47,48)/p+1/t26-,28-,29-/m0/s1.
What are the key properties of bis(2-aminoethyl)-[(4S)-4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium?
bis(2-aminoethyl)-[(4S)-4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium has a molecular weight of 691.85 g/mol, XLogP of 2.20, 18 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-aminoethyl)-[(4S)-4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium is sourced from PubChem (CID 25132415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).