(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-1-oxo-4-phenylbutan-2-yl]butanediamide

C27H34F6N6O4 — CID 46834360

About (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-1-oxo-4-phenylbutan-2-yl]butanediamide

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-1-oxo-4-phenylbutan-2-yl]butanediamide (PubChem CID 46834360) has the molecular formula C27H34F6N6O4 and a molecular weight of 620.60 g/mol. Its IUPAC name is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-1-oxo-4-phenylbutan-2-yl]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-1-oxo-4-phenylbutan-2-yl]butanediamide
• PubChem CID: 46834360
• Molecular Formula: C27H34F6N6O4
• Molecular Weight: 620.60 g/mol
• Exact Mass: 620.25
• IUPAC Name: (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-1-oxo-4-phenylbutan-2-yl]butanediamide
• SMILES: NCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
• InChI: InChI=1S/C27H34F6N6O4/c28-26(29,30)25(43,27(31,32)33)18-7-9-19(10-8-18)37-24(42)21(11-6-17-4-2-1-3-5-17)38-23(41)20(36)16-22(40)39(14-12-34)15-13-35/h1-5,7-10,20-21,43H,6,11-16,34-36H2,(H,37,42)(H,38,41)/t20-,21-/m0/s1
• InChIKey: IJJVZYKUWGHLDN-SFTDATJTSA-N
• XLogP: 1.52
• TPSA: 176.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.60
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-1-oxo-4-phenylbutan-2-yl]butanediamide?

The IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-1-oxo-4-phenylbutan-2-yl]butanediamide (CID 46834360) is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-1-oxo-4-phenylbutan-2-yl]butanediamide.

What is the SMILES notation for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-1-oxo-4-phenylbutan-2-yl]butanediamide?

The canonical SMILES for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-1-oxo-4-phenylbutan-2-yl]butanediamide is NCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.

What is the InChIKey of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-1-oxo-4-phenylbutan-2-yl]butanediamide?

The InChIKey is IJJVZYKUWGHLDN-SFTDATJTSA-N. The full InChI is InChI=1S/C27H34F6N6O4/c28-26(29,30)25(43,27(31,32)33)18-7-9-19(10-8-18)37-24(42)21(11-6-17-4-2-1-3-5-17)38-23(41)20(36)16-22(40)39(14-12-34)15-13-35/h1-5,7-10,20-21,43H,6,11-16,34-36H2,(H,37,42)(H,38,41)/t20-,21-/m0/s1.

What are the key properties of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-1-oxo-4-phenylbutan-2-yl]butanediamide?

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-1-oxo-4-phenylbutan-2-yl]butanediamide has a molecular weight of 620.60 g/mol, XLogP of 1.52, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-1-oxo-4-phenylbutan-2-yl]butanediamide is sourced from PubChem (CID 46834360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).