(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

C30H48Cl4N7O3-3 — CID 161313385

About (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

(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 (PubChem CID 161313385) has the molecular formula C30H48Cl4N7O3-3 and a molecular weight of 696.57 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 161313385
• Molecular Formula: C30H48Cl4N7O3-3
• Molecular Weight: 696.57 g/mol
• Exact Mass: 694.26
• IUPAC Name: (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
• SMILES: C.C.C.NCCN(CN)C(=O)CC[C@H](N)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1c[nH+]c2ccccc2c1.[Cl-].[Cl-].[Cl-].[Cl-]
• InChI: InChI=1S/C27H35N7O3.3CH4.4ClH/c28-14-15-34(18-29)25(35)13-11-22(30)26(36)33-24(12-10-19-6-2-1-3-7-19)27(37)32-21-16-20-8-4-5-9-23(20)31-17-21;;;;;;;/h1-9,16-17,22,24H,10-15,18,28-30H2,(H,32,37)(H,33,36);3*1H4;4*1H/p-3/t22-,24+;;;;;;;/m0......./s1
• InChIKey: YXYIFNWLACJQPO-FEOUSMCFSA-K
• XLogP: -9.55
• TPSA: 170.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.57
LogP ≤ 5	-9.55
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'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C.C.C.NCCN(CN)C(=O)CC[C@H](N)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1c[nH+]c2ccccc2c1.[Cl-].[Cl-].[Cl-].[Cl-].

What is the InChIKey of (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?

The InChIKey is YXYIFNWLACJQPO-FEOUSMCFSA-K. The full InChI is InChI=1S/C27H35N7O3.3CH4.4ClH/c28-14-15-34(18-29)25(35)13-11-22(30)26(36)33-24(12-10-19-6-2-1-3-7-19)27(37)32-21-16-20-8-4-5-9-23(20)31-17-21;;;;;;;/h1-9,16-17,22,24H,10-15,18,28-30H2,(H,32,37)(H,33,36);3*1H4;4*1H/p-3/t22-,24+;;;;;;;/m0......./s1.

What are the key properties of (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?

(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 has a molecular weight of 696.57 g/mol, XLogP of -9.55, 13 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-[(2R)-1-oxo-4-phenyl-1-(quinolin-1-ium-3-ylamino)butan-2-yl]pentanediamide;methane;tetrachloride is sourced from PubChem (CID 161313385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).