(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

About (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

(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 (PubChem CID 59868601) has the molecular formula C27H33F3N7O3+ and a molecular weight of 560.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name	(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
PubChem CID	59868601
Molecular Formula	C27H33F3N7O3+
Molecular Weight	560.60 g/mol
Exact Mass	560.26
IUPAC Name	(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
SMILES	NCCN(CN)C(=O)CC[C@H](N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1c[nH+]c2ccccc2c1
InChI	InChI=1S/C27H32F3N7O3/c28-27(29,30)19-7-5-17(6-8-19)13-23(26(40)35-20-14-18-3-1-2-4-22(18)34-15-20)36-25(39)21(33)9-10-24(38)37(16-32)12-11-31/h1-8,14-15,21,23H,9-13,16,31-33H2,(H,35,40)(H,36,39)/p+1/t21-,23-/m0/s1
InChIKey	CGHUJTJYFGHYNT-GMAHTHKFSA-O
XLogP	1.15
TPSA	170.71 Å²
H-Bond Donors	5
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.60
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is NCCN(CN)C(=O)CC[C@H](N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1c[nH+]c2ccccc2c1.

What is the InChIKey of (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?

The InChIKey is CGHUJTJYFGHYNT-GMAHTHKFSA-O. The full InChI is InChI=1S/C27H32F3N7O3/c28-27(29,30)19-7-5-17(6-8-19)13-23(26(40)35-20-14-18-3-1-2-4-22(18)34-15-20)36-25(39)21(33)9-10-24(38)37(16-32)12-11-31/h1-8,14-15,21,23H,9-13,16,31-33H2,(H,35,40)(H,36,39)/p+1/t21-,23-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 560.60 g/mol, XLogP of 1.15, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 59868601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).