bis(2-aminoethyl)-[(4S)-4-amino-5-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl]-methylazanium;chloride;trihydrochloride

C29H44Cl4N6O2 — CID 173379990

IUPACbis(2-aminoethyl)-[(4S)-4-amino-5-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl]-methylazanium;chloride;trihydrochloride
SMILESC[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1.Cl.Cl.Cl.[Cl-]
InChIInChI=1S/C29H40N6O2.4ClH/c1-35(18-15-30,19-16-31)17-7-12-26(32)28(36)34-27(20-22-8-3-2-4-9-22)29(37)33-25-14-13-23-10-5-6-11-24(23)21-25;;;;/h2-6,8-11,13-14,21,26-27H,7,12,15-20,30-32H2,1H3,(H-,33,34,36,37);4*1H/t26-,27-;;;;/m0..../s1
InChIKeyDTSXHKKUFQGZJR-UYDVJWLWSA-N
MW650.52 g/mol
LogP0.25
Rot. Bonds14

About bis(2-aminoethyl)-[(4S)-4-amino-5-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl]-methylazanium;chloride;trihydrochloride

bis(2-aminoethyl)-[(4S)-4-amino-5-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl]-methylazanium;chloride;trihydrochloride (PubChem CID 173379990) has the molecular formula C29H44Cl4N6O2 and a molecular weight of 650.52 g/mol. Its IUPAC name is bis(2-aminoethyl)-[(4S)-4-amino-5-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl]-methylazanium;chloride;trihydrochloride.

Molecular Properties

Compound Namebis(2-aminoethyl)-[(4S)-4-amino-5-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl]-methylazanium;chloride;trihydrochloride
PubChem CID173379990
Molecular FormulaC29H44Cl4N6O2
Molecular Weight650.52 g/mol
Exact Mass648.23
IUPAC Namebis(2-aminoethyl)-[(4S)-4-amino-5-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl]-methylazanium;chloride;trihydrochloride
SMILESC[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1.Cl.Cl.Cl.[Cl-]
InChIInChI=1S/C29H40N6O2.4ClH/c1-35(18-15-30,19-16-31)17-7-12-26(32)28(36)34-27(20-22-8-3-2-4-9-22)29(37)33-25-14-13-23-10-5-6-11-24(23)21-25;;;;/h2-6,8-11,13-14,21,26-27H,7,12,15-20,30-32H2,1H3,(H-,33,34,36,37);4*1H/t26-,27-;;;;/m0..../s1
InChIKeyDTSXHKKUFQGZJR-UYDVJWLWSA-N
XLogP0.25
TPSA136.26 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.52
LogP ≤ 50.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze bis(2-aminoethyl)-[(4S)-4-amino-5-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl]-methylazanium;chloride;trihydrochloride with MolForge

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Related Compounds

bis(2-aminoethyl)-[(4S)-4-amino-5-[[(2S)-4-naphthalen-2-yl-1-oxo-1-(2,3,4-trifluoroanilino)butan-2-yl]amino]-5-oxopentyl]-methylazanium
CID 25128986
carbonic acid;(2S)-2,5-diamino-N-naphthalen-2-ylpentanamide
CID 90473324
2-amino-N-naphthalen-2-yl-3-phenylpropanamide
CID 577793
(2S)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-naphthalen-2-ylpentanamide
CID 54435355
benzyl N-[2-[[2-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 95566021
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
benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 67601662
(2S)-2,5-diamino-N-[(2S)-1-naphthalen-2-yl-4-(naphthalen-2-ylamino)-4-oxobutan-2-yl]pentanamide
CID 170783507
5-[[1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid
CID 11294736
(2S)-2,5-diamino-N-[(2S)-1-(4-tert-butylphenyl)-4-(naphthalen-2-ylamino)-4-oxobutan-2-yl]pentanamide
CID 170783524
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-[(2S)-4-(naphthalen-2-ylamino)-4-oxo-1-(4-phenylmethoxyphenyl)butan-2-yl]pentanamide
CID 170783522

Frequently Asked Questions

What is the IUPAC name of bis(2-aminoethyl)-[(4S)-4-amino-5-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl]-methylazanium;chloride;trihydrochloride?
The IUPAC name of bis(2-aminoethyl)-[(4S)-4-amino-5-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl]-methylazanium;chloride;trihydrochloride (CID 173379990) is bis(2-aminoethyl)-[(4S)-4-amino-5-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl]-methylazanium;chloride;trihydrochloride.
What is the SMILES notation for bis(2-aminoethyl)-[(4S)-4-amino-5-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl]-methylazanium;chloride;trihydrochloride?
The canonical SMILES for bis(2-aminoethyl)-[(4S)-4-amino-5-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl]-methylazanium;chloride;trihydrochloride is C[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1.Cl.Cl.Cl.[Cl-].
What is the InChIKey of bis(2-aminoethyl)-[(4S)-4-amino-5-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl]-methylazanium;chloride;trihydrochloride?
The InChIKey is DTSXHKKUFQGZJR-UYDVJWLWSA-N. The full InChI is InChI=1S/C29H40N6O2.4ClH/c1-35(18-15-30,19-16-31)17-7-12-26(32)28(36)34-27(20-22-8-3-2-4-9-22)29(37)33-25-14-13-23-10-5-6-11-24(23)21-25;;;;/h2-6,8-11,13-14,21,26-27H,7,12,15-20,30-32H2,1H3,(H-,33,34,36,37);4*1H/t26-,27-;;;;/m0..../s1.
What are the key properties of bis(2-aminoethyl)-[(4S)-4-amino-5-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl]-methylazanium;chloride;trihydrochloride?
bis(2-aminoethyl)-[(4S)-4-amino-5-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl]-methylazanium;chloride;trihydrochloride has a molecular weight of 650.52 g/mol, XLogP of 0.25, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-aminoethyl)-[(4S)-4-amino-5-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl]-methylazanium;chloride;trihydrochloride is sourced from PubChem (CID 173379990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).