2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[methyl-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;trihydrochloride

C29H43Cl3F3N7O4 — CID 171926843

About 2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[methyl-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;trihydrochloride

2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[methyl-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;trihydrochloride (PubChem CID 171926843) has the molecular formula C29H43Cl3F3N7O4 and a molecular weight of 717.06 g/mol. Its IUPAC name is 2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[methyl-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;trihydrochloride.

Molecular Properties

• Compound Name: 2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[methyl-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;trihydrochloride
• PubChem CID: 171926843
• Molecular Formula: C29H43Cl3F3N7O4
• Molecular Weight: 717.06 g/mol
• Exact Mass: 715.24
• IUPAC Name: 2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[methyl-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;trihydrochloride
• SMILES: CN(CCNC(=O)c1ccc(C(F)(F)F)cc1)C(=O)[C@H](CCc1ccccc1)NC(=O)C(N)CC(=O)N(CCN)CCN.Cl.Cl.Cl
• InChI: InChI=1S/C29H40F3N7O4.3ClH/c1-38(18-15-36-26(41)21-8-10-22(11-9-21)29(30,31)32)28(43)24(12-7-20-5-3-2-4-6-20)37-27(42)23(35)19-25(40)39(16-13-33)17-14-34;;;/h2-6,8-11,23-24H,7,12-19,33-35H2,1H3,(H,36,41)(H,37,42);3*1H/t23?,24-;;;/m0.../s1
• InChIKey: MCDHQRHCVJEHIZ-SOCCRGNWSA-N
• XLogP: 1.74
• TPSA: 176.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	717.06
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[methyl-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;trihydrochloride?

The IUPAC name of 2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[methyl-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;trihydrochloride (CID 171926843) is 2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[methyl-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;trihydrochloride.

What is the SMILES notation for 2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[methyl-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;trihydrochloride?

The canonical SMILES for 2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[methyl-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;trihydrochloride is CN(CCNC(=O)c1ccc(C(F)(F)F)cc1)C(=O)[C@H](CCc1ccccc1)NC(=O)C(N)CC(=O)N(CCN)CCN.Cl.Cl.Cl.

What is the InChIKey of 2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[methyl-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;trihydrochloride?

The InChIKey is MCDHQRHCVJEHIZ-SOCCRGNWSA-N. The full InChI is InChI=1S/C29H40F3N7O4.3ClH/c1-38(18-15-36-26(41)21-8-10-22(11-9-21)29(30,31)32)28(43)24(12-7-20-5-3-2-4-6-20)37-27(42)23(35)19-25(40)39(16-13-33)17-14-34;;;/h2-6,8-11,23-24H,7,12-19,33-35H2,1H3,(H,36,41)(H,37,42);3*1H/t23?,24-;;;/m0.../s1.

What are the key properties of 2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[methyl-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;trihydrochloride?

2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[methyl-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;trihydrochloride has a molecular weight of 717.06 g/mol, XLogP of 1.74, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[methyl-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;trihydrochloride is sourced from PubChem (CID 171926843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).