2-amino-6-borono-2-[3-[(4-phenylphenyl)methylamino]cyclopentyl]hexanoic acid

C24H33BN2O4 — CID 78109867

IUPAC2-amino-6-borono-2-[3-[(4-phenylphenyl)methylamino]cyclopentyl]hexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CCC(NCc2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C24H33BN2O4/c26-24(23(28)29,14-4-5-15-25(30)31)21-12-13-22(16-21)27-17-18-8-10-20(11-9-18)19-6-2-1-3-7-19/h1-3,6-11,21-22,27,30-31H,4-5,12-17,26H2,(H,28,29)
InChIKeyRIGSCJSOCYHRLO-UHFFFAOYSA-N
MW424.35 g/mol
LogP3.04
Rot. Bonds11

About 2-amino-6-borono-2-[3-[(4-phenylphenyl)methylamino]cyclopentyl]hexanoic acid

2-amino-6-borono-2-[3-[(4-phenylphenyl)methylamino]cyclopentyl]hexanoic acid (PubChem CID 78109867) has the molecular formula C24H33BN2O4 and a molecular weight of 424.35 g/mol. Its IUPAC name is 2-amino-6-borono-2-[3-[(4-phenylphenyl)methylamino]cyclopentyl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[3-[(4-phenylphenyl)methylamino]cyclopentyl]hexanoic acid
PubChem CID78109867
Molecular FormulaC24H33BN2O4
Molecular Weight424.35 g/mol
Exact Mass424.25
IUPAC Name2-amino-6-borono-2-[3-[(4-phenylphenyl)methylamino]cyclopentyl]hexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CCC(NCc2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C24H33BN2O4/c26-24(23(28)29,14-4-5-15-25(30)31)21-12-13-22(16-21)27-17-18-8-10-20(11-9-18)19-6-2-1-3-7-19/h1-3,6-11,21-22,27,30-31H,4-5,12-17,26H2,(H,28,29)
InChIKeyRIGSCJSOCYHRLO-UHFFFAOYSA-N
XLogP3.04
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 53.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

2-Amino-2-(1-benzylpiperidin-4-yl)-6-boronohexanoic acid
CID 66833351
2-Amino-2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-6-boronohexanoic acid
CID 71554627
2-Amino-6-borono-2-[8-[(3,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]hexanoic acid
CID 71554628
(1S,2S,4S)-1-amino-4-(benzylamino)-2-(3-boronopropyl)cyclopentanecarboxylic acid
CID 57331639
2-Amino-6-borono-2-[2-[1-[(3,4-difluorophenyl)methyl]piperidin-2-yl]ethyl]hexanoic acid
CID 57414743
(2S)-2-amino-6-borono-2-[3-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylamino]cyclobutyl]hexanoic acid
CID 71519606
2-Amino-6-borono-2-[3-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylamino]cyclobutyl]hexanoic acid
CID 71553830
2-Amino-6-borono-2-[3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]cyclobutyl]hexanoic acid
CID 71554004
2-Amino-6-borono-2-[3-[[4-(4-fluorophenyl)phenyl]methylamino]cyclobutyl]hexanoic acid
CID 71554005
2-Amino-6-borono-2-[3-[[2-[4-(trifluoromethyl)phenyl]phenyl]methylamino]cyclobutyl]hexanoic acid
CID 71554093
2-Amino-6-borono-2-[3-[(2-fluoro-3-phenylphenyl)methylamino]cyclobutyl]hexanoic acid
CID 71554363
2-Amino-6-borono-2-[3-[[3-fluoro-4-(2-fluoro-5-methylphenyl)phenyl]methylamino]cyclobutyl]hexanoic acid
CID 71554445

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-borono-2-[3-[(4-phenylphenyl)methylamino]cyclopentyl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[3-[(4-phenylphenyl)methylamino]cyclopentyl]hexanoic acid (CID 78109867) is 2-amino-6-borono-2-[3-[(4-phenylphenyl)methylamino]cyclopentyl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[3-[(4-phenylphenyl)methylamino]cyclopentyl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[3-[(4-phenylphenyl)methylamino]cyclopentyl]hexanoic acid is NC(CCCCB(O)O)(C(=O)O)C1CCC(NCc2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of 2-amino-6-borono-2-[3-[(4-phenylphenyl)methylamino]cyclopentyl]hexanoic acid?
The InChIKey is RIGSCJSOCYHRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33BN2O4/c26-24(23(28)29,14-4-5-15-25(30)31)21-12-13-22(16-21)27-17-18-8-10-20(11-9-18)19-6-2-1-3-7-19/h1-3,6-11,21-22,27,30-31H,4-5,12-17,26H2,(H,28,29).
What are the key properties of 2-amino-6-borono-2-[3-[(4-phenylphenyl)methylamino]cyclopentyl]hexanoic acid?
2-amino-6-borono-2-[3-[(4-phenylphenyl)methylamino]cyclopentyl]hexanoic acid has a molecular weight of 424.35 g/mol, XLogP of 3.04, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-borono-2-[3-[(4-phenylphenyl)methylamino]cyclopentyl]hexanoic acid is sourced from PubChem (CID 78109867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).