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]-(2-sulfanylethyl)azanium

C30H41F3N7O2S+ — CID 25130392

IUPACbis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-(2-sulfanylethyl)azanium
SMILESNCC[N+](CCN)(CCS)CCC[C@H](N)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C30H40F3N7O2S/c31-30(32,33)23-9-7-21(8-10-23)18-27(29(42)38-24-19-22-4-1-2-6-26(22)37-20-24)39-28(41)25(36)5-3-13-40(14-11-34,15-12-35)16-17-43/h1-2,4,6-10,19-20,25,27H,3,5,11-18,34-36H2,(H2-,38,39,41,42,43)/p+1/t25-,27+/m0/s1
InChIKeyRUMLFZLOPDVVCU-AHKZPQOWSA-O
MW620.77 g/mol
LogP2.69
Rot. Bonds16

About 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]-(2-sulfanylethyl)azanium

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]-(2-sulfanylethyl)azanium (PubChem CID 25130392) has the molecular formula C30H41F3N7O2S+ and a molecular weight of 620.77 g/mol. Its IUPAC name is 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]-(2-sulfanylethyl)azanium.

Molecular Properties

Compound Namebis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-(2-sulfanylethyl)azanium
PubChem CID25130392
Molecular FormulaC30H41F3N7O2S+
Molecular Weight620.77 g/mol
Exact Mass620.30
IUPAC Namebis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-(2-sulfanylethyl)azanium
SMILESNCC[N+](CCN)(CCS)CCC[C@H](N)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C30H40F3N7O2S/c31-30(32,33)23-9-7-21(8-10-23)18-27(29(42)38-24-19-22-4-1-2-6-26(22)37-20-24)39-28(41)25(36)5-3-13-40(14-11-34,15-12-35)16-17-43/h1-2,4,6-10,19-20,25,27H,3,5,11-18,34-36H2,(H2-,38,39,41,42,43)/p+1/t25-,27+/m0/s1
InChIKeyRUMLFZLOPDVVCU-AHKZPQOWSA-O
XLogP2.69
TPSA149.15 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.77
LogP ≤ 52.69
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'}

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Frequently Asked Questions

What is the IUPAC name of 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]-(2-sulfanylethyl)azanium?
The IUPAC name of 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]-(2-sulfanylethyl)azanium (CID 25130392) is 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]-(2-sulfanylethyl)azanium.
What is the SMILES notation for 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]-(2-sulfanylethyl)azanium?
The canonical SMILES for 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]-(2-sulfanylethyl)azanium is NCC[N+](CCN)(CCS)CCC[C@H](N)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.
What is the InChIKey of 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]-(2-sulfanylethyl)azanium?
The InChIKey is RUMLFZLOPDVVCU-AHKZPQOWSA-O. The full InChI is InChI=1S/C30H40F3N7O2S/c31-30(32,33)23-9-7-21(8-10-23)18-27(29(42)38-24-19-22-4-1-2-6-26(22)37-20-24)39-28(41)25(36)5-3-13-40(14-11-34,15-12-35)16-17-43/h1-2,4,6-10,19-20,25,27H,3,5,11-18,34-36H2,(H2-,38,39,41,42,43)/p+1/t25-,27+/m0/s1.
What are the key properties of 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]-(2-sulfanylethyl)azanium?
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]-(2-sulfanylethyl)azanium has a molecular weight of 620.77 g/mol, XLogP of 2.69, 16 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)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-(2-sulfanylethyl)azanium is sourced from PubChem (CID 25130392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).