(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1S)-2-oxo-1-phenyl-2-(quinolin-1-ium-3-ylamino)ethyl]butanediamide tetrachloride

C25H32Cl4N7O3-3 — CID 159812386

IUPAC(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1S)-2-oxo-1-phenyl-2-(quinolin-1-ium-3-ylamino)ethyl]butanediamide tetrachloride
SMILESNCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@H](C(=O)Nc1c[nH+]c2ccccc2c1)c1ccccc1.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C25H31N7O3.4ClH/c26-10-12-32(13-11-27)22(33)15-20(28)24(34)31-23(17-6-2-1-3-7-17)25(35)30-19-14-18-8-4-5-9-21(18)29-16-19;;;;/h1-9,14,16,20,23H,10-13,15,26-28H2,(H,30,35)(H,31,34);4*1H/p-3/t20-,23-;;;;/m0..../s1
InChIKeyADPXAPHGFKZNKW-NZXLIEKCSA-K
MW620.39 g/mol
LogP-12.07
Rot. Bonds11

About (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1S)-2-oxo-1-phenyl-2-(quinolin-1-ium-3-ylamino)ethyl]butanediamide tetrachloride

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1S)-2-oxo-1-phenyl-2-(quinolin-1-ium-3-ylamino)ethyl]butanediamide tetrachloride (PubChem CID 159812386) has the molecular formula C25H32Cl4N7O3-3 and a molecular weight of 620.39 g/mol. Its IUPAC name is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1S)-2-oxo-1-phenyl-2-(quinolin-1-ium-3-ylamino)ethyl]butanediamide tetrachloride.

Molecular Properties

Compound Name(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1S)-2-oxo-1-phenyl-2-(quinolin-1-ium-3-ylamino)ethyl]butanediamide tetrachloride
PubChem CID159812386
Molecular FormulaC25H32Cl4N7O3-3
Molecular Weight620.39 g/mol
Exact Mass618.13
IUPAC Name(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1S)-2-oxo-1-phenyl-2-(quinolin-1-ium-3-ylamino)ethyl]butanediamide tetrachloride
SMILESNCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@H](C(=O)Nc1c[nH+]c2ccccc2c1)c1ccccc1.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C25H31N7O3.4ClH/c26-10-12-32(13-11-27)22(33)15-20(28)24(34)31-23(17-6-2-1-3-7-17)25(35)30-19-14-18-8-4-5-9-21(18)29-16-19;;;;/h1-9,14,16,20,23H,10-13,15,26-28H2,(H,30,35)(H,31,34);4*1H/p-3/t20-,23-;;;;/m0..../s1
InChIKeyADPXAPHGFKZNKW-NZXLIEKCSA-K
XLogP-12.07
TPSA170.71 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.39
LogP ≤ 5-12.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-1-phenyl-2-(quinolin-1-ium-3-ylamino)ethyl]butanediamide tetrachloride
CID 159812385
(2S)-2-amino-N'-(2-aminoethyl)-N'-(aminomethyl)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-1-ium-3-ylamino)butan-2-yl]pentanediamide;methane;tetrachloride
CID 161313385
(3S)-3-amino-N,N-bis(2-aminoethyl)-4-oxo-4-[2-(quinolin-1-ium-3-ylcarbamoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]butanamide
CID 123456588
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3,3-diphenyl-1-(quinolin-3-ylamino)propan-2-yl]butanediamide
CID 59367256
(2S)-2-amino-N'-(2-aminoethyl)-N'-(aminomethyl)-N-[(2S)-1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide
CID 59868601
2-amino-N',N'-bis(2-aminoethyl)-N-[1-(3,4-dichloroanilino)-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 74389002
(2S)-2-amino-5-[2-aminoethyl(aminomethyl)amino]-N-[(2R)-1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-sulfanylidenepentanamide
CID 59367085
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(quinolin-3-ylamino)propan-2-yl]butanediamide
CID 46221699
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 25127201
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2,6-dichloro-4-pyridinyl)-2-oxo-5-phenylpentan-3-yl]butanediamide
CID 159382363
(2S)-2-amino-N'-(2-aminoethyl)-N-[(1S)-1-cyclohexyl-2-oxo-2-(quinolin-3-ylamino)ethyl]-N'-propylbutanediamide
CID 143988580
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide
CID 157122766

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1S)-2-oxo-1-phenyl-2-(quinolin-1-ium-3-ylamino)ethyl]butanediamide tetrachloride?
The IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1S)-2-oxo-1-phenyl-2-(quinolin-1-ium-3-ylamino)ethyl]butanediamide tetrachloride (CID 159812386) is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1S)-2-oxo-1-phenyl-2-(quinolin-1-ium-3-ylamino)ethyl]butanediamide tetrachloride.
What is the SMILES notation for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1S)-2-oxo-1-phenyl-2-(quinolin-1-ium-3-ylamino)ethyl]butanediamide tetrachloride?
The canonical SMILES for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1S)-2-oxo-1-phenyl-2-(quinolin-1-ium-3-ylamino)ethyl]butanediamide tetrachloride is NCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@H](C(=O)Nc1c[nH+]c2ccccc2c1)c1ccccc1.[Cl-].[Cl-].[Cl-].[Cl-].
What is the InChIKey of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1S)-2-oxo-1-phenyl-2-(quinolin-1-ium-3-ylamino)ethyl]butanediamide tetrachloride?
The InChIKey is ADPXAPHGFKZNKW-NZXLIEKCSA-K. The full InChI is InChI=1S/C25H31N7O3.4ClH/c26-10-12-32(13-11-27)22(33)15-20(28)24(34)31-23(17-6-2-1-3-7-17)25(35)30-19-14-18-8-4-5-9-21(18)29-16-19;;;;/h1-9,14,16,20,23H,10-13,15,26-28H2,(H,30,35)(H,31,34);4*1H/p-3/t20-,23-;;;;/m0..../s1.
What are the key properties of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1S)-2-oxo-1-phenyl-2-(quinolin-1-ium-3-ylamino)ethyl]butanediamide tetrachloride?
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1S)-2-oxo-1-phenyl-2-(quinolin-1-ium-3-ylamino)ethyl]butanediamide tetrachloride has a molecular weight of 620.39 g/mol, XLogP of -12.07, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1S)-2-oxo-1-phenyl-2-(quinolin-1-ium-3-ylamino)ethyl]butanediamide tetrachloride is sourced from PubChem (CID 159812386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).