2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopropane]-6-yl)amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide

C28H36BF3N6O5 — CID 72669557

About 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopropane]-6-yl)amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide

2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopropane]-6-yl)amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide (PubChem CID 72669557) has the molecular formula C28H36BF3N6O5 and a molecular weight of 604.44 g/mol. Its IUPAC name is 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopropane]-6-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-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopropane]-6-yl)amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide
• PubChem CID: 72669557
• Molecular Formula: C28H36BF3N6O5
• Molecular Weight: 604.44 g/mol
• Exact Mass: 604.28
• IUPAC Name: 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopropane]-6-yl)amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide
• SMILES: NCCN(CCN)C(=O)CCC(N)C(=O)NC(Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc2c(c1)B(O)OC21CC1
• InChI: InChI=1S/C28H36BF3N6O5/c30-28(31,32)18-3-1-17(2-4-18)15-23(37-25(40)22(35)7-8-24(39)38(13-11-33)14-12-34)26(41)36-19-5-6-20-21(16-19)29(42)43-27(20)9-10-27/h1-6,16,22-23,42H,7-15,33-35H2,(H,36,41)(H,37,40)
• InChIKey: KITDFFLRMUHDBC-UHFFFAOYSA-N
• XLogP: -0.07
• TPSA: 186.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.44
LogP ≤ 5	-0.07
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-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopropane]-6-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-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopropane]-6-yl)amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide (CID 72669557) is 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopropane]-6-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-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopropane]-6-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-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopropane]-6-yl)amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide is NCCN(CCN)C(=O)CCC(N)C(=O)NC(Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc2c(c1)B(O)OC21CC1.

What is the InChIKey of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopropane]-6-yl)amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide?

The InChIKey is KITDFFLRMUHDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36BF3N6O5/c30-28(31,32)18-3-1-17(2-4-18)15-23(37-25(40)22(35)7-8-24(39)38(13-11-33)14-12-34)26(41)36-19-5-6-20-21(16-19)29(42)43-27(20)9-10-27/h1-6,16,22-23,42H,7-15,33-35H2,(H,36,41)(H,37,40).

What are the key properties of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopropane]-6-yl)amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide?

2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopropane]-6-yl)amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide has a molecular weight of 604.44 g/mol, XLogP of -0.07, 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-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopropane]-6-yl)amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide is sourced from PubChem (CID 72669557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).