[5-[(3R)-3-[[(2S)-2-amino-5-[bis(2-aminoethyl)amino]-5-oxopentanoyl]amino]-2-oxo-5-[4-(trifluoromethyl)phenyl]pentyl]-2-fluorophenyl]boronic acid

About [5-[(3R)-3-[[(2S)-2-amino-5-[bis(2-aminoethyl)amino]-5-oxopentanoyl]amino]-2-oxo-5-[4-(trifluoromethyl)phenyl]pentyl]-2-fluorophenyl]boronic acid

[5-[(3R)-3-[[(2S)-2-amino-5-[bis(2-aminoethyl)amino]-5-oxopentanoyl]amino]-2-oxo-5-[4-(trifluoromethyl)phenyl]pentyl]-2-fluorophenyl]boronic acid (PubChem CID 161395773) has the molecular formula C27H36BF4N5O5 and a molecular weight of 597.42 g/mol. Its IUPAC name is [5-[(3R)-3-[[(2S)-2-amino-5-[bis(2-aminoethyl)amino]-5-oxopentanoyl]amino]-2-oxo-5-[4-(trifluoromethyl)phenyl]pentyl]-2-fluorophenyl]boronic acid.

Molecular Properties

Compound Name	[5-[(3R)-3-[[(2S)-2-amino-5-[bis(2-aminoethyl)amino]-5-oxopentanoyl]amino]-2-oxo-5-[4-(trifluoromethyl)phenyl]pentyl]-2-fluorophenyl]boronic acid
PubChem CID	161395773
Molecular Formula	C27H36BF4N5O5
Molecular Weight	597.42 g/mol
Exact Mass	597.27
IUPAC Name	[5-[(3R)-3-[[(2S)-2-amino-5-[bis(2-aminoethyl)amino]-5-oxopentanoyl]amino]-2-oxo-5-[4-(trifluoromethyl)phenyl]pentyl]-2-fluorophenyl]boronic acid
SMILES	NCCN(CCN)C(=O)CC[C@H](N)C(=O)N[C@H](CCc1ccc(C(F)(F)F)cc1)C(=O)Cc1ccc(F)c(B(O)O)c1
InChI	InChI=1S/C27H36BF4N5O5/c29-21-7-3-18(15-20(21)28(41)42)16-24(38)23(9-4-17-1-5-19(6-2-17)27(30,31)32)36-26(40)22(35)8-10-25(39)37(13-11-33)14-12-34/h1-3,5-7,15,22-23,41-42H,4,8-14,16,33-35H2,(H,36,40)/t22-,23+/m0/s1
InChIKey	VTOPOCNGBPFISM-XZOQPEGZSA-N
XLogP	-0.39
TPSA	185.00 Å²
H-Bond Donors	6
H-Bond Acceptors	8
Rotatable Bonds	16
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.42
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [5-[(3R)-3-[[(2S)-2-amino-5-[bis(2-aminoethyl)amino]-5-oxopentanoyl]amino]-2-oxo-5-[4-(trifluoromethyl)phenyl]pentyl]-2-fluorophenyl]boronic acid?

The IUPAC name of [5-[(3R)-3-[[(2S)-2-amino-5-[bis(2-aminoethyl)amino]-5-oxopentanoyl]amino]-2-oxo-5-[4-(trifluoromethyl)phenyl]pentyl]-2-fluorophenyl]boronic acid (CID 161395773) is [5-[(3R)-3-[[(2S)-2-amino-5-[bis(2-aminoethyl)amino]-5-oxopentanoyl]amino]-2-oxo-5-[4-(trifluoromethyl)phenyl]pentyl]-2-fluorophenyl]boronic acid.

What is the SMILES notation for [5-[(3R)-3-[[(2S)-2-amino-5-[bis(2-aminoethyl)amino]-5-oxopentanoyl]amino]-2-oxo-5-[4-(trifluoromethyl)phenyl]pentyl]-2-fluorophenyl]boronic acid?

The canonical SMILES for [5-[(3R)-3-[[(2S)-2-amino-5-[bis(2-aminoethyl)amino]-5-oxopentanoyl]amino]-2-oxo-5-[4-(trifluoromethyl)phenyl]pentyl]-2-fluorophenyl]boronic acid is NCCN(CCN)C(=O)CC[C@H](N)C(=O)N[C@H](CCc1ccc(C(F)(F)F)cc1)C(=O)Cc1ccc(F)c(B(O)O)c1.

What is the InChIKey of [5-[(3R)-3-[[(2S)-2-amino-5-[bis(2-aminoethyl)amino]-5-oxopentanoyl]amino]-2-oxo-5-[4-(trifluoromethyl)phenyl]pentyl]-2-fluorophenyl]boronic acid?

The InChIKey is VTOPOCNGBPFISM-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H36BF4N5O5/c29-21-7-3-18(15-20(21)28(41)42)16-24(38)23(9-4-17-1-5-19(6-2-17)27(30,31)32)36-26(40)22(35)8-10-25(39)37(13-11-33)14-12-34/h1-3,5-7,15,22-23,41-42H,4,8-14,16,33-35H2,(H,36,40)/t22-,23+/m0/s1.

What are the key properties of [5-[(3R)-3-[[(2S)-2-amino-5-[bis(2-aminoethyl)amino]-5-oxopentanoyl]amino]-2-oxo-5-[4-(trifluoromethyl)phenyl]pentyl]-2-fluorophenyl]boronic acid?

[5-[(3R)-3-[[(2S)-2-amino-5-[bis(2-aminoethyl)amino]-5-oxopentanoyl]amino]-2-oxo-5-[4-(trifluoromethyl)phenyl]pentyl]-2-fluorophenyl]boronic acid has a molecular weight of 597.42 g/mol, XLogP of -0.39, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(3R)-3-[[(2S)-2-amino-5-[bis(2-aminoethyl)amino]-5-oxopentanoyl]amino]-2-oxo-5-[4-(trifluoromethyl)phenyl]pentyl]-2-fluorophenyl]boronic acid is sourced from PubChem (CID 161395773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).