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

C29H39F3N7O3+ — CID 25130383

IUPACbis(2-aminoethyl)-[(4S)-4-amino-5-[[(1S,2R)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-5-oxopentyl]-methylazanium
SMILESC[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@@H](C(=O)Nc1cnc2ccccc2c1)[C@@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H38F3N7O3/c1-39(15-12-33,16-13-34)14-4-6-23(35)27(41)38-25(26(40)19-8-10-21(11-9-19)29(30,31)32)28(42)37-22-17-20-5-2-3-7-24(20)36-18-22/h2-3,5,7-11,17-18,23,25-26,40H,4,6,12-16,33-35H2,1H3,(H-,37,38,41,42)/p+1/t23-,25+,26-/m0/s1
InChIKeyCTIFKEWEUNLGAS-DMDYGQEQSA-O
MW590.67 g/mol
LogP1.88
Rot. Bonds14

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

bis(2-aminoethyl)-[(4S)-4-amino-5-[[(1S,2R)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-5-oxopentyl]-methylazanium (PubChem CID 25130383) has the molecular formula C29H39F3N7O3+ and a molecular weight of 590.67 g/mol. Its IUPAC name is bis(2-aminoethyl)-[(4S)-4-amino-5-[[(1S,2R)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-5-oxopentyl]-methylazanium.

Molecular Properties

Compound Namebis(2-aminoethyl)-[(4S)-4-amino-5-[[(1S,2R)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-5-oxopentyl]-methylazanium
PubChem CID25130383
Molecular FormulaC29H39F3N7O3+
Molecular Weight590.67 g/mol
Exact Mass590.31
IUPAC Namebis(2-aminoethyl)-[(4S)-4-amino-5-[[(1S,2R)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-5-oxopentyl]-methylazanium
SMILESC[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@@H](C(=O)Nc1cnc2ccccc2c1)[C@@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H38F3N7O3/c1-39(15-12-33,16-13-34)14-4-6-23(35)27(41)38-25(26(40)19-8-10-21(11-9-19)29(30,31)32)28(42)37-22-17-20-5-2-3-7-24(20)36-18-22/h2-3,5,7-11,17-18,23,25-26,40H,4,6,12-16,33-35H2,1H3,(H-,37,38,41,42)/p+1/t23-,25+,26-/m0/s1
InChIKeyCTIFKEWEUNLGAS-DMDYGQEQSA-O
XLogP1.88
TPSA169.38 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.67
LogP ≤ 51.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-aminoethyl)-[(4S)-4-amino-5-[[(1S,2R)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-5-oxopentyl]-methylazanium?
The IUPAC name of bis(2-aminoethyl)-[(4S)-4-amino-5-[[(1S,2R)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-5-oxopentyl]-methylazanium (CID 25130383) is bis(2-aminoethyl)-[(4S)-4-amino-5-[[(1S,2R)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-5-oxopentyl]-methylazanium.
What is the SMILES notation for bis(2-aminoethyl)-[(4S)-4-amino-5-[[(1S,2R)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-5-oxopentyl]-methylazanium?
The canonical SMILES for bis(2-aminoethyl)-[(4S)-4-amino-5-[[(1S,2R)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-5-oxopentyl]-methylazanium is C[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@@H](C(=O)Nc1cnc2ccccc2c1)[C@@H](O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of bis(2-aminoethyl)-[(4S)-4-amino-5-[[(1S,2R)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-5-oxopentyl]-methylazanium?
The InChIKey is CTIFKEWEUNLGAS-DMDYGQEQSA-O. The full InChI is InChI=1S/C29H38F3N7O3/c1-39(15-12-33,16-13-34)14-4-6-23(35)27(41)38-25(26(40)19-8-10-21(11-9-19)29(30,31)32)28(42)37-22-17-20-5-2-3-7-24(20)36-18-22/h2-3,5,7-11,17-18,23,25-26,40H,4,6,12-16,33-35H2,1H3,(H-,37,38,41,42)/p+1/t23-,25+,26-/m0/s1.
What are the key properties of bis(2-aminoethyl)-[(4S)-4-amino-5-[[(1S,2R)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-5-oxopentyl]-methylazanium?
bis(2-aminoethyl)-[(4S)-4-amino-5-[[(1S,2R)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-5-oxopentyl]-methylazanium has a molecular weight of 590.67 g/mol, XLogP of 1.88, 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-[[(1S,2R)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-5-oxopentyl]-methylazanium is sourced from PubChem (CID 25130383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).