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

C29H39F3N7O2S+ — CID 25130385

IUPACbis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R,3R)-1-oxo-1-(quinolin-3-ylamino)-3-sulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-methylazanium
SMILESC[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@H](C(=O)Nc1cnc2ccccc2c1)[C@H](S)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H38F3N7O2S/c1-39(15-12-33,16-13-34)14-4-6-23(35)27(40)38-25(26(42)19-8-10-21(11-9-19)29(30,31)32)28(41)37-22-17-20-5-2-3-7-24(20)36-18-22/h2-3,5,7-11,17-18,23,25-26H,4,6,12-16,33-35H2,1H3,(H2-,37,38,40,41,42)/p+1/t23-,25-,26+/m0/s1
InChIKeyBFQWYGBBPCFYPX-AYRHNUGRSA-O
MW606.74 g/mol
LogP2.82
Rot. Bonds14

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

bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R,3R)-1-oxo-1-(quinolin-3-ylamino)-3-sulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-methylazanium (PubChem CID 25130385) has the molecular formula C29H39F3N7O2S+ and a molecular weight of 606.74 g/mol. Its IUPAC name is bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R,3R)-1-oxo-1-(quinolin-3-ylamino)-3-sulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-methylazanium.

Molecular Properties

Compound Namebis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R,3R)-1-oxo-1-(quinolin-3-ylamino)-3-sulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-methylazanium
PubChem CID25130385
Molecular FormulaC29H39F3N7O2S+
Molecular Weight606.74 g/mol
Exact Mass606.28
IUPAC Namebis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R,3R)-1-oxo-1-(quinolin-3-ylamino)-3-sulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-methylazanium
SMILESC[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@H](C(=O)Nc1cnc2ccccc2c1)[C@H](S)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H38F3N7O2S/c1-39(15-12-33,16-13-34)14-4-6-23(35)27(40)38-25(26(42)19-8-10-21(11-9-19)29(30,31)32)28(41)37-22-17-20-5-2-3-7-24(20)36-18-22/h2-3,5,7-11,17-18,23,25-26H,4,6,12-16,33-35H2,1H3,(H2-,37,38,40,41,42)/p+1/t23-,25-,26+/m0/s1
InChIKeyBFQWYGBBPCFYPX-AYRHNUGRSA-O
XLogP2.82
TPSA149.15 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.74
LogP ≤ 52.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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-amino-5-oxo-5-[[(2R,3R)-1-oxo-1-(quinolin-3-ylamino)-3-sulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-methylazanium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R,3R)-1-oxo-1-(quinolin-3-ylamino)-3-sulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-methylazanium?
The IUPAC name of bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R,3R)-1-oxo-1-(quinolin-3-ylamino)-3-sulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-methylazanium (CID 25130385) is bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R,3R)-1-oxo-1-(quinolin-3-ylamino)-3-sulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-methylazanium.
What is the SMILES notation for bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R,3R)-1-oxo-1-(quinolin-3-ylamino)-3-sulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-methylazanium?
The canonical SMILES for bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R,3R)-1-oxo-1-(quinolin-3-ylamino)-3-sulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-methylazanium is C[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@H](C(=O)Nc1cnc2ccccc2c1)[C@H](S)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R,3R)-1-oxo-1-(quinolin-3-ylamino)-3-sulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-methylazanium?
The InChIKey is BFQWYGBBPCFYPX-AYRHNUGRSA-O. The full InChI is InChI=1S/C29H38F3N7O2S/c1-39(15-12-33,16-13-34)14-4-6-23(35)27(40)38-25(26(42)19-8-10-21(11-9-19)29(30,31)32)28(41)37-22-17-20-5-2-3-7-24(20)36-18-22/h2-3,5,7-11,17-18,23,25-26H,4,6,12-16,33-35H2,1H3,(H2-,37,38,40,41,42)/p+1/t23-,25-,26+/m0/s1.
What are the key properties of bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R,3R)-1-oxo-1-(quinolin-3-ylamino)-3-sulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-methylazanium?
bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R,3R)-1-oxo-1-(quinolin-3-ylamino)-3-sulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-methylazanium has a molecular weight of 606.74 g/mol, XLogP of 2.82, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R,3R)-1-oxo-1-(quinolin-3-ylamino)-3-sulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-methylazanium is sourced from PubChem (CID 25130385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).