2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-2-yl]pentanediamide

C28H38BF3N6O6 — CID 123779867

IUPAC2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-2-yl]pentanediamide
SMILESCC1(C)OB(O)c2ccc(NC(=O)C(COc3ccc(C(F)(F)F)cc3)NC(=O)C(N)CCC(=O)N(CCN)CCN)cc21
InChIInChI=1S/C28H38BF3N6O6/c1-27(2)20-15-18(5-8-21(20)29(42)44-27)36-26(41)23(16-43-19-6-3-17(4-7-19)28(30,31)32)37-25(40)22(35)9-10-24(39)38(13-11-33)14-12-34/h3-8,15,22-23,42H,9-14,16,33-35H2,1-2H3,(H,36,41)(H,37,40)
InChIKeyNRULYKHNSDXBMH-UHFFFAOYSA-N
MW622.45 g/mol
LogP0.01
Rot. Bonds14

About 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-2-yl]pentanediamide

2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-2-yl]pentanediamide (PubChem CID 123779867) has the molecular formula C28H38BF3N6O6 and a molecular weight of 622.45 g/mol. Its IUPAC name is 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-2-yl]pentanediamide.

Molecular Properties

Compound Name2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-2-yl]pentanediamide
PubChem CID123779867
Molecular FormulaC28H38BF3N6O6
Molecular Weight622.45 g/mol
Exact Mass622.29
IUPAC Name2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-2-yl]pentanediamide
SMILESCC1(C)OB(O)c2ccc(NC(=O)C(COc3ccc(C(F)(F)F)cc3)NC(=O)C(N)CCC(=O)N(CCN)CCN)cc21
InChIInChI=1S/C28H38BF3N6O6/c1-27(2)20-15-18(5-8-21(20)29(42)44-27)36-26(41)23(16-43-19-6-3-17(4-7-19)28(30,31)32)37-25(40)22(35)9-10-24(39)38(13-11-33)14-12-34/h3-8,15,22-23,42H,9-14,16,33-35H2,1-2H3,(H,36,41)(H,37,40)
InChIKeyNRULYKHNSDXBMH-UHFFFAOYSA-N
XLogP0.01
TPSA195.26 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.45
LogP ≤ 50.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-2-yl]pentanediamide with MolForge

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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-benzoxaborol-5-yl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-2-yl]pentanediamide?
The IUPAC name of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-2-yl]pentanediamide (CID 123779867) is 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-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-benzoxaborol-5-yl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-2-yl]pentanediamide?
The canonical SMILES for 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-2-yl]pentanediamide is CC1(C)OB(O)c2ccc(NC(=O)C(COc3ccc(C(F)(F)F)cc3)NC(=O)C(N)CCC(=O)N(CCN)CCN)cc21.
What is the InChIKey of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-2-yl]pentanediamide?
The InChIKey is NRULYKHNSDXBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38BF3N6O6/c1-27(2)20-15-18(5-8-21(20)29(42)44-27)36-26(41)23(16-43-19-6-3-17(4-7-19)28(30,31)32)37-25(40)22(35)9-10-24(39)38(13-11-33)14-12-34/h3-8,15,22-23,42H,9-14,16,33-35H2,1-2H3,(H,36,41)(H,37,40).
What are the key properties of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-2-yl]pentanediamide?
2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-2-yl]pentanediamide has a molecular weight of 622.45 g/mol, XLogP of 0.01, 14 rotatable bonds, 6 hydrogen bond donors, and 9 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-benzoxaborol-5-yl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-2-yl]pentanediamide is sourced from PubChem (CID 123779867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).