2-amino-6-borono-2-[3-[4-[(2-fluoro-5-methylphenyl)carbamoyl]piperazin-1-yl]propyl]hexanoic acid

C21H34BFN4O5 — CID 160643583

IUPAC2-amino-6-borono-2-[3-[4-[(2-fluoro-5-methylphenyl)carbamoyl]piperazin-1-yl]propyl]hexanoic acid
SMILESCc1ccc(F)c(NC(=O)N2CCN(CCCC(N)(CCCCB(O)O)C(=O)O)CC2)c1
InChIInChI=1S/C21H34BFN4O5/c1-16-5-6-17(23)18(15-16)25-20(30)27-13-11-26(12-14-27)10-4-8-21(24,19(28)29)7-2-3-9-22(31)32/h5-6,15,31-32H,2-4,7-14,24H2,1H3,(H,25,30)(H,28,29)
InChIKeyDGNJWCPRJYUKLZ-UHFFFAOYSA-N
MW452.34 g/mol
LogP1.49
Rot. Bonds11

About 2-amino-6-borono-2-[3-[4-[(2-fluoro-5-methylphenyl)carbamoyl]piperazin-1-yl]propyl]hexanoic acid

2-amino-6-borono-2-[3-[4-[(2-fluoro-5-methylphenyl)carbamoyl]piperazin-1-yl]propyl]hexanoic acid (PubChem CID 160643583) has the molecular formula C21H34BFN4O5 and a molecular weight of 452.34 g/mol. Its IUPAC name is 2-amino-6-borono-2-[3-[4-[(2-fluoro-5-methylphenyl)carbamoyl]piperazin-1-yl]propyl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[3-[4-[(2-fluoro-5-methylphenyl)carbamoyl]piperazin-1-yl]propyl]hexanoic acid
PubChem CID160643583
Molecular FormulaC21H34BFN4O5
Molecular Weight452.34 g/mol
Exact Mass452.26
IUPAC Name2-amino-6-borono-2-[3-[4-[(2-fluoro-5-methylphenyl)carbamoyl]piperazin-1-yl]propyl]hexanoic acid
SMILESCc1ccc(F)c(NC(=O)N2CCN(CCCC(N)(CCCCB(O)O)C(=O)O)CC2)c1
InChIInChI=1S/C21H34BFN4O5/c1-16-5-6-17(23)18(15-16)25-20(30)27-13-11-26(12-14-27)10-4-8-21(24,19(28)29)7-2-3-9-22(31)32/h5-6,15,31-32H,2-4,7-14,24H2,1H3,(H,25,30)(H,28,29)
InChIKeyDGNJWCPRJYUKLZ-UHFFFAOYSA-N
XLogP1.49
TPSA139.36 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.34
LogP ≤ 51.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-fluoro-5-methylphenyl)pyrrolidine-1-carboxamide
CID 47032428
N-(2,5-dimethylphenyl)-4-(2-phenylethyl)piperazine-1-carboxamide
CID 6470753
N-(2-fluoro-5-methylphenyl)-4-[(R)-(4-methylphenyl)-phenylmethyl]piperazine-1-carboxamide
CID 92768345
N-(2-fluorophenyl)-4-(3-phenylpropyl)piperazine-1-carboxamide
CID 113110111
N-(1-butylpiperidin-4-yl)-N'-(2-fluoro-5-methylphenyl)oxamide
CID 56806714
4-[(R)-(4-chlorophenyl)-phenylmethyl]-N-(2-fluoro-5-methylphenyl)piperazine-1-carboxamide
CID 92768972
4-[2-(2-fluorophenyl)ethyl]-N-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide
CID 113108977
N-(4-methylphenyl)-4-pentylpiperazine-1-carboxamide
CID 17184975
4-(aminosulfanylmethyl)-N-(2,5-dimethylphenyl)piperazine-1-carboxamide
CID 141244559
4-[2-(4-fluorophenyl)ethyl]-N-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide
CID 113109129
4-(2-aminoethyl)-N-(2,5-difluorophenyl)piperidine-1-carboxamide;dihydrochloride
CID 155823379
(4aR,8aR)-N-(2-fluoro-5-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944857

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-borono-2-[3-[4-[(2-fluoro-5-methylphenyl)carbamoyl]piperazin-1-yl]propyl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[3-[4-[(2-fluoro-5-methylphenyl)carbamoyl]piperazin-1-yl]propyl]hexanoic acid (CID 160643583) is 2-amino-6-borono-2-[3-[4-[(2-fluoro-5-methylphenyl)carbamoyl]piperazin-1-yl]propyl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[3-[4-[(2-fluoro-5-methylphenyl)carbamoyl]piperazin-1-yl]propyl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[3-[4-[(2-fluoro-5-methylphenyl)carbamoyl]piperazin-1-yl]propyl]hexanoic acid is Cc1ccc(F)c(NC(=O)N2CCN(CCCC(N)(CCCCB(O)O)C(=O)O)CC2)c1.
What is the InChIKey of 2-amino-6-borono-2-[3-[4-[(2-fluoro-5-methylphenyl)carbamoyl]piperazin-1-yl]propyl]hexanoic acid?
The InChIKey is DGNJWCPRJYUKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34BFN4O5/c1-16-5-6-17(23)18(15-16)25-20(30)27-13-11-26(12-14-27)10-4-8-21(24,19(28)29)7-2-3-9-22(31)32/h5-6,15,31-32H,2-4,7-14,24H2,1H3,(H,25,30)(H,28,29).
What are the key properties of 2-amino-6-borono-2-[3-[4-[(2-fluoro-5-methylphenyl)carbamoyl]piperazin-1-yl]propyl]hexanoic acid?
2-amino-6-borono-2-[3-[4-[(2-fluoro-5-methylphenyl)carbamoyl]piperazin-1-yl]propyl]hexanoic acid has a molecular weight of 452.34 g/mol, XLogP of 1.49, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-borono-2-[3-[4-[(2-fluoro-5-methylphenyl)carbamoyl]piperazin-1-yl]propyl]hexanoic acid is sourced from PubChem (CID 160643583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).