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

C30H39BF3N5O5 — CID 159658870

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

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-4-(1-methylspiro[2,1-benzoxaborole-3,3'-oxetane]-6-yl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide (PubChem CID 159658870) has the molecular formula C30H39BF3N5O5 and a molecular weight of 617.48 g/mol. Its IUPAC name is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-4-(1-methylspiro[2,1-benzoxaborole-3,3'-oxetane]-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-methylspiro[2,1-benzoxaborole-3,3'-oxetane]-6-yl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide
• PubChem CID: 159658870
• Molecular Formula: C30H39BF3N5O5
• Molecular Weight: 617.48 g/mol
• Exact Mass: 617.30
• IUPAC Name: (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-4-(1-methylspiro[2,1-benzoxaborole-3,3'-oxetane]-6-yl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide
• SMILES: CB1OC2(COC2)c2ccc(CC(=O)[C@@H](Cc3ccc(C(F)(F)F)cc3)NC(=O)[C@@H](N)CCC(=O)N(CCN)CCN)cc21
• InChI: InChI=1S/C30H39BF3N5O5/c1-31-23-14-20(4-7-22(23)29(44-31)17-43-18-29)16-26(40)25(15-19-2-5-21(6-3-19)30(32,33)34)38-28(42)24(37)8-9-27(41)39(12-10-35)13-11-36/h2-7,14,24-25H,8-13,15-18,35-37H2,1H3,(H,38,42)/t24-,25+/m0/s1
• InChIKey: YVIRPAKOZUYUIX-LOSJGSFVSA-N
• XLogP: 0.48
• TPSA: 163.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.48
LogP ≤ 5	0.48
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)-4-(1-methylspiro[2,1-benzoxaborole-3,3'-oxetane]-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-methylspiro[2,1-benzoxaborole-3,3'-oxetane]-6-yl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide (CID 159658870) is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-4-(1-methylspiro[2,1-benzoxaborole-3,3'-oxetane]-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-methylspiro[2,1-benzoxaborole-3,3'-oxetane]-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-methylspiro[2,1-benzoxaborole-3,3'-oxetane]-6-yl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide is CB1OC2(COC2)c2ccc(CC(=O)[C@@H](Cc3ccc(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)-4-(1-methylspiro[2,1-benzoxaborole-3,3'-oxetane]-6-yl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide?

The InChIKey is YVIRPAKOZUYUIX-LOSJGSFVSA-N. The full InChI is InChI=1S/C30H39BF3N5O5/c1-31-23-14-20(4-7-22(23)29(44-31)17-43-18-29)16-26(40)25(15-19-2-5-21(6-3-19)30(32,33)34)38-28(42)24(37)8-9-27(41)39(12-10-35)13-11-36/h2-7,14,24-25H,8-13,15-18,35-37H2,1H3,(H,38,42)/t24-,25+/m0/s1.

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

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-4-(1-methylspiro[2,1-benzoxaborole-3,3'-oxetane]-6-yl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide has a molecular weight of 617.48 g/mol, XLogP of 0.48, 14 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)-4-(1-methylspiro[2,1-benzoxaborole-3,3'-oxetane]-6-yl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide is sourced from PubChem (CID 159658870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).