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

C30H41BF3N5O5 — CID 158584061

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

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-3-oxo-1-[4-(trifluoromethyl)phenoxy]-4-(1,3,3-trimethyl-2,1-benzoxaborol-6-yl)butan-2-yl]pentanediamide (PubChem CID 158584061) has the molecular formula C30H41BF3N5O5 and a molecular weight of 619.49 g/mol. Its IUPAC name is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-3-oxo-1-[4-(trifluoromethyl)phenoxy]-4-(1,3,3-trimethyl-2,1-benzoxaborol-6-yl)butan-2-yl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-3-oxo-1-[4-(trifluoromethyl)phenoxy]-4-(1,3,3-trimethyl-2,1-benzoxaborol-6-yl)butan-2-yl]pentanediamide
• PubChem CID: 158584061
• Molecular Formula: C30H41BF3N5O5
• Molecular Weight: 619.49 g/mol
• Exact Mass: 619.32
• IUPAC Name: (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-3-oxo-1-[4-(trifluoromethyl)phenoxy]-4-(1,3,3-trimethyl-2,1-benzoxaborol-6-yl)butan-2-yl]pentanediamide
• SMILES: CB1OC(C)(C)c2ccc(CC(=O)[C@@H](COc3ccc(C(F)(F)F)cc3)NC(=O)[C@@H](N)CCC(=O)N(CCN)CCN)cc21
• InChI: InChI=1S/C30H41BF3N5O5/c1-29(2)22-9-4-19(16-23(22)31(3)44-29)17-26(40)25(18-43-21-7-5-20(6-8-21)30(32,33)34)38-28(42)24(37)10-11-27(41)39(14-12-35)15-13-36/h4-9,16,24-25H,10-15,17-18,35-37H2,1-3H3,(H,38,42)/t24-,25+/m0/s1
• InChIKey: PGGYNYASPBJURE-LOSJGSFVSA-N
• XLogP: 1.33
• TPSA: 163.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.49
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	4
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)-3-oxo-1-[4-(trifluoromethyl)phenoxy]-4-(1,3,3-trimethyl-2,1-benzoxaborol-6-yl)butan-2-yl]pentanediamide?

The IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-3-oxo-1-[4-(trifluoromethyl)phenoxy]-4-(1,3,3-trimethyl-2,1-benzoxaborol-6-yl)butan-2-yl]pentanediamide (CID 158584061) is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-3-oxo-1-[4-(trifluoromethyl)phenoxy]-4-(1,3,3-trimethyl-2,1-benzoxaborol-6-yl)butan-2-yl]pentanediamide.

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

The canonical SMILES for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-3-oxo-1-[4-(trifluoromethyl)phenoxy]-4-(1,3,3-trimethyl-2,1-benzoxaborol-6-yl)butan-2-yl]pentanediamide is CB1OC(C)(C)c2ccc(CC(=O)[C@@H](COc3ccc(C(F)(F)F)cc3)NC(=O)[C@@H](N)CCC(=O)N(CCN)CCN)cc21.

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

The InChIKey is PGGYNYASPBJURE-LOSJGSFVSA-N. The full InChI is InChI=1S/C30H41BF3N5O5/c1-29(2)22-9-4-19(16-23(22)31(3)44-29)17-26(40)25(18-43-21-7-5-20(6-8-21)30(32,33)34)38-28(42)24(37)10-11-27(41)39(14-12-35)15-13-36/h4-9,16,24-25H,10-15,17-18,35-37H2,1-3H3,(H,38,42)/t24-,25+/m0/s1.

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

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-3-oxo-1-[4-(trifluoromethyl)phenoxy]-4-(1,3,3-trimethyl-2,1-benzoxaborol-6-yl)butan-2-yl]pentanediamide has a molecular weight of 619.49 g/mol, XLogP of 1.33, 15 rotatable bonds, 4 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)-3-oxo-1-[4-(trifluoromethyl)phenoxy]-4-(1,3,3-trimethyl-2,1-benzoxaborol-6-yl)butan-2-yl]pentanediamide is sourced from PubChem (CID 158584061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).