(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-4-(5,7-difluoro-1,3,3-trimethyl-2,1-benzoxaborol-6-yl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide

C30H39BF5N5O4 — CID 158584060

About (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-4-(5,7-difluoro-1,3,3-trimethyl-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-(5,7-difluoro-1,3,3-trimethyl-2,1-benzoxaborol-6-yl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide (PubChem CID 158584060) has the molecular formula C30H39BF5N5O4 and a molecular weight of 639.48 g/mol. Its IUPAC name is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-4-(5,7-difluoro-1,3,3-trimethyl-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-(5,7-difluoro-1,3,3-trimethyl-2,1-benzoxaborol-6-yl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide
• PubChem CID: 158584060
• Molecular Formula: C30H39BF5N5O4
• Molecular Weight: 639.48 g/mol
• Exact Mass: 639.30
• IUPAC Name: (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-4-(5,7-difluoro-1,3,3-trimethyl-2,1-benzoxaborol-6-yl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide
• SMILES: CB1OC(C)(C)c2cc(F)c(CC(=O)[C@@H](Cc3ccc(C(F)(F)F)cc3)NC(=O)[C@@H](N)CCC(=O)N(CCN)CCN)c(F)c21
• InChI: InChI=1S/C30H39BF5N5O4/c1-29(2)20-16-21(32)19(27(33)26(20)31(3)45-29)15-24(42)23(14-17-4-6-18(7-5-17)30(34,35)36)40-28(44)22(39)8-9-25(43)41(12-10-37)13-11-38/h4-7,16,22-23H,8-15,37-39H2,1-3H3,(H,40,44)/t22-,23+/m0/s1
• InChIKey: KKDBSSOSSWMOMQ-XZOQPEGZSA-N
• XLogP: 1.77
• TPSA: 153.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.48
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-(5,7-difluoro-1,3,3-trimethyl-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-(5,7-difluoro-1,3,3-trimethyl-2,1-benzoxaborol-6-yl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide (CID 158584060) is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-4-(5,7-difluoro-1,3,3-trimethyl-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-(5,7-difluoro-1,3,3-trimethyl-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-(5,7-difluoro-1,3,3-trimethyl-2,1-benzoxaborol-6-yl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide is CB1OC(C)(C)c2cc(F)c(CC(=O)[C@@H](Cc3ccc(C(F)(F)F)cc3)NC(=O)[C@@H](N)CCC(=O)N(CCN)CCN)c(F)c21.

What is the InChIKey of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-4-(5,7-difluoro-1,3,3-trimethyl-2,1-benzoxaborol-6-yl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide?

The InChIKey is KKDBSSOSSWMOMQ-XZOQPEGZSA-N. The full InChI is InChI=1S/C30H39BF5N5O4/c1-29(2)20-16-21(32)19(27(33)26(20)31(3)45-29)15-24(42)23(14-17-4-6-18(7-5-17)30(34,35)36)40-28(44)22(39)8-9-25(43)41(12-10-37)13-11-38/h4-7,16,22-23H,8-15,37-39H2,1-3H3,(H,40,44)/t22-,23+/m0/s1.

What are the key properties of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-4-(5,7-difluoro-1,3,3-trimethyl-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-(5,7-difluoro-1,3,3-trimethyl-2,1-benzoxaborol-6-yl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide has a molecular weight of 639.48 g/mol, XLogP of 1.77, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-4-(5,7-difluoro-1,3,3-trimethyl-2,1-benzoxaborol-6-yl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide is sourced from PubChem (CID 158584060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).