(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-4-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide

C29H39BF3N5O5 — CID 161437920

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

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-4-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide (PubChem CID 161437920) has the molecular formula C29H39BF3N5O5 and a molecular weight of 605.47 g/mol. Its IUPAC name is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-4-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-4-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide
• PubChem CID: 161437920
• Molecular Formula: C29H39BF3N5O5
• Molecular Weight: 605.47 g/mol
• Exact Mass: 605.30
• IUPAC Name: (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-4-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide
• SMILES: CC1(C)OB(O)c2cc(CC(=O)[C@@H](Cc3ccc(C(F)(F)F)cc3)NC(=O)[C@@H](N)CCC(=O)N(CCN)CCN)ccc21
• InChI: InChI=1S/C29H39BF3N5O5/c1-28(2)21-8-5-19(15-22(21)30(42)43-28)17-25(39)24(16-18-3-6-20(7-4-18)29(31,32)33)37-27(41)23(36)9-10-26(40)38(13-11-34)14-12-35/h3-8,15,23-24,42H,9-14,16-17,34-36H2,1-2H3,(H,37,41)/t23-,24+/m0/s1
• InChIKey: VYWXNQBGHAMJJU-BJKOFHAPSA-N
• XLogP: 0.35
• TPSA: 174.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.47
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	5
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 (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-4-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide?

The IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-4-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide (CID 161437920) is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-4-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide.

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

The canonical SMILES for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-4-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide is CC1(C)OB(O)c2cc(CC(=O)[C@@H](Cc3ccc(C(F)(F)F)cc3)NC(=O)[C@@H](N)CCC(=O)N(CCN)CCN)ccc21.

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

The InChIKey is VYWXNQBGHAMJJU-BJKOFHAPSA-N. The full InChI is InChI=1S/C29H39BF3N5O5/c1-28(2)21-8-5-19(15-22(21)30(42)43-28)17-25(39)24(16-18-3-6-20(7-4-18)29(31,32)33)37-27(41)23(36)9-10-26(40)38(13-11-34)14-12-35/h3-8,15,23-24,42H,9-14,16-17,34-36H2,1-2H3,(H,37,41)/t23-,24+/m0/s1.

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

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-4-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide has a molecular weight of 605.47 g/mol, XLogP of 0.35, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-4-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide is sourced from PubChem (CID 161437920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).