(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-(cinnolin-3-ylamino)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide tetrachloride

C27H33Cl4F3N8O4-4 — CID 162335855

IUPAC(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-(cinnolin-3-ylamino)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide tetrachloride
SMILESNCCN(CCN)C(=O)CC[C@H](N)C(=O)N[C@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)Nc1cc2ccccc2nn1.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C27H33F3N8O4.4ClH/c28-27(29,30)42-19-7-5-17(6-8-19)15-22(26(41)35-23-16-18-3-1-2-4-21(18)36-37-23)34-25(40)20(33)9-10-24(39)38(13-11-31)14-12-32;;;;/h1-8,16,20,22H,9-15,31-33H2,(H,34,40)(H,35,37,41);4*1H/p-4/t20-,22+;;;;/m0..../s1
InChIKeyZGGADYZAQPUZQR-RACHECHKSA-J
MW732.42 g/mol
LogP-10.94
Rot. Bonds14

About (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-(cinnolin-3-ylamino)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide tetrachloride

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-(cinnolin-3-ylamino)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide tetrachloride (PubChem CID 162335855) has the molecular formula C27H33Cl4F3N8O4-4 and a molecular weight of 732.42 g/mol. Its IUPAC name is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-(cinnolin-3-ylamino)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide tetrachloride.

Molecular Properties

Compound Name(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-(cinnolin-3-ylamino)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide tetrachloride
PubChem CID162335855
Molecular FormulaC27H33Cl4F3N8O4-4
Molecular Weight732.42 g/mol
Exact Mass730.14
IUPAC Name(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-(cinnolin-3-ylamino)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide tetrachloride
SMILESNCCN(CCN)C(=O)CC[C@H](N)C(=O)N[C@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)Nc1cc2ccccc2nn1.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C27H33F3N8O4.4ClH/c28-27(29,30)42-19-7-5-17(6-8-19)15-22(26(41)35-23-16-18-3-1-2-4-21(18)36-37-23)34-25(40)20(33)9-10-24(39)38(13-11-31)14-12-32;;;;/h1-8,16,20,22H,9-15,31-33H2,(H,34,40)(H,35,37,41);4*1H/p-4/t20-,22+;;;;/m0..../s1
InChIKeyZGGADYZAQPUZQR-RACHECHKSA-J
XLogP-10.94
TPSA191.58 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500732.42
LogP ≤ 5-10.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-(cinnolin-3-ylamino)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide tetrachloride with MolForge

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Related Compounds

(2S)-2-amino-N'-(2-aminoethyl)-N'-(aminomethyl)-N-[(2R)-1-(cinnolin-3-ylamino)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide
CID 59868561
N'-(2-aminoethyl)-2-(chloroamino)-N-[1-(cinnolin-2-ium-3-ylamino)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-N'-ethylpentanediamide
CID 123196968
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-(quinolin-3-ylamino)-1-sulfanylidene-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide
CID 59366795
(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
(2S)-2-amino-5-[2-aminoethyl(aminomethyl)amino]-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-sulfanylidenepentanamide
CID 59367086
(2S)-2-amino-N',N'-bis[2-[bis(2-aminoethyl)amino]-2-oxoethyl]-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanediamide hexachloride
CID 162339320
N'-(2-aminoethyl)-N-[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-propylbutanediamide
CID 136504576
(2S)-2-amino-4-[bis(2-aminoethyl)sulfamoyl]-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide
CID 59367065
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-3-piperidin-1-yl-1-(quinolin-3-ylamino)propan-2-yl]pentanediamide
CID 59367048
2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopropane]-6-yl)amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide
CID 72669557
2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(1-hydroxy-3,3-dimethyl-4H-2,1-benzoxaborinin-7-yl)amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide
CID 72669625
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-(cinnolin-3-ylamino)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide tetrachloride?
The IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-(cinnolin-3-ylamino)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide tetrachloride (CID 162335855) is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-(cinnolin-3-ylamino)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide tetrachloride.
What is the SMILES notation for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-(cinnolin-3-ylamino)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide tetrachloride?
The canonical SMILES for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-(cinnolin-3-ylamino)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide tetrachloride is NCCN(CCN)C(=O)CC[C@H](N)C(=O)N[C@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)Nc1cc2ccccc2nn1.[Cl-].[Cl-].[Cl-].[Cl-].
What is the InChIKey of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-(cinnolin-3-ylamino)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide tetrachloride?
The InChIKey is ZGGADYZAQPUZQR-RACHECHKSA-J. The full InChI is InChI=1S/C27H33F3N8O4.4ClH/c28-27(29,30)42-19-7-5-17(6-8-19)15-22(26(41)35-23-16-18-3-1-2-4-21(18)36-37-23)34-25(40)20(33)9-10-24(39)38(13-11-31)14-12-32;;;;/h1-8,16,20,22H,9-15,31-33H2,(H,34,40)(H,35,37,41);4*1H/p-4/t20-,22+;;;;/m0..../s1.
What are the key properties of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-(cinnolin-3-ylamino)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide tetrachloride?
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-(cinnolin-3-ylamino)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide tetrachloride has a molecular weight of 732.42 g/mol, XLogP of -10.94, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-(cinnolin-3-ylamino)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanediamide tetrachloride is sourced from PubChem (CID 162335855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).