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

C29H40BF3N6O5 — CID 72669625

About 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

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 (PubChem CID 72669625) has the molecular formula C29H40BF3N6O5 and a molecular weight of 620.48 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 72669625
• Molecular Formula: C29H40BF3N6O5
• Molecular Weight: 620.48 g/mol
• Exact Mass: 620.31
• IUPAC Name: 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
• SMILES: CC1(C)Cc2ccc(NC(=O)C(Cc3ccc(C(F)(F)F)cc3)NC(=O)C(N)CCC(=O)N(CCN)CCN)cc2B(O)O1
• InChI: InChI=1S/C29H40BF3N6O5/c1-28(2)17-19-5-8-21(16-22(19)30(43)44-28)37-27(42)24(15-18-3-6-20(7-4-18)29(31,32)33)38-26(41)23(36)9-10-25(40)39(13-11-34)14-12-35/h3-8,16,23-24,43H,9-15,17,34-36H2,1-2H3,(H,37,42)(H,38,41)
• InChIKey: GTIOGQXQQJPHFO-UHFFFAOYSA-N
• XLogP: 0.26
• TPSA: 186.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.48
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1(C)Cc2ccc(NC(=O)C(Cc3ccc(C(F)(F)F)cc3)NC(=O)C(N)CCC(=O)N(CCN)CCN)cc2B(O)O1.

What is the InChIKey of 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?

The InChIKey is GTIOGQXQQJPHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40BF3N6O5/c1-28(2)17-19-5-8-21(16-22(19)30(43)44-28)37-27(42)24(15-18-3-6-20(7-4-18)29(31,32)33)38-26(41)23(36)9-10-25(40)39(13-11-34)14-12-35/h3-8,16,23-24,43H,9-15,17,34-36H2,1-2H3,(H,37,42)(H,38,41).

What are the key properties of 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?

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 has a molecular weight of 620.48 g/mol, XLogP of 0.26, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 72669625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).