2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)amino]-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide

C30H42BF3N6O5 — CID 123354573

About 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)amino]-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide

2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)amino]-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide (PubChem CID 123354573) has the molecular formula C30H42BF3N6O5 and a molecular weight of 634.51 g/mol. Its IUPAC name is 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)amino]-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide.

Molecular Properties

• Compound Name: 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)amino]-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide
• PubChem CID: 123354573
• Molecular Formula: C30H42BF3N6O5
• Molecular Weight: 634.51 g/mol
• Exact Mass: 634.33
• IUPAC Name: 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)amino]-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide
• SMILES: CC1(C)OB(O)c2cc(C(=O)NCC(CCc3ccc(C(F)(F)F)cc3)NC(=O)C(N)CCC(=O)N(CCN)CCN)ccc21
• InChI: InChI=1S/C30H42BF3N6O5/c1-29(2)23-10-6-20(17-24(23)31(44)45-29)27(42)38-18-22(9-5-19-3-7-21(8-4-19)30(32,33)34)39-28(43)25(37)11-12-26(41)40(15-13-35)16-14-36/h3-4,6-8,10,17,22,25,44H,5,9,11-16,18,35-37H2,1-2H3,(H,38,42)(H,39,43)
• InChIKey: JSCSECODXJFBAH-UHFFFAOYSA-N
• XLogP: 0.36
• TPSA: 186.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.51
LogP ≤ 5	0.36
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-2,1-benzoxaborole-6-carbonyl)amino]-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide?

The IUPAC name of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)amino]-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide (CID 123354573) is 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)amino]-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide.

What is the SMILES notation for 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)amino]-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide?

The canonical SMILES for 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)amino]-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide is CC1(C)OB(O)c2cc(C(=O)NCC(CCc3ccc(C(F)(F)F)cc3)NC(=O)C(N)CCC(=O)N(CCN)CCN)ccc21.

What is the InChIKey of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)amino]-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide?

The InChIKey is JSCSECODXJFBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42BF3N6O5/c1-29(2)23-10-6-20(17-24(23)31(44)45-29)27(42)38-18-22(9-5-19-3-7-21(8-4-19)30(32,33)34)39-28(43)25(37)11-12-26(41)40(15-13-35)16-14-36/h3-4,6-8,10,17,22,25,44H,5,9,11-16,18,35-37H2,1-2H3,(H,38,42)(H,39,43).

What are the key properties of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)amino]-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide?

2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)amino]-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide has a molecular weight of 634.51 g/mol, XLogP of 0.36, 15 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-2,1-benzoxaborole-6-carbonyl)amino]-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide is sourced from PubChem (CID 123354573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).