[(1R)-4-amino-1-[[1-(benzylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid

C18H28BN3O4 — CID 54233865

IUPAC[(1R)-4-amino-1-[[1-(benzylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid
SMILESNCCC[C@H](NC(=O)C1(C(=O)NCc2ccccc2)CCCC1)B(O)O
InChIInChI=1S/C18H28BN3O4/c20-12-6-9-15(19(25)26)22-17(24)18(10-4-5-11-18)16(23)21-13-14-7-2-1-3-8-14/h1-3,7-8,15,25-26H,4-6,9-13,20H2,(H,21,23)(H,22,24)/t15-/m0/s1
InChIKeyQLDSXAWDNYURJQ-HNNXBMFYSA-N
MW361.25 g/mol
LogP0.10
Rot. Bonds9

About [(1R)-4-amino-1-[[1-(benzylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid

[(1R)-4-amino-1-[[1-(benzylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid (PubChem CID 54233865) has the molecular formula C18H28BN3O4 and a molecular weight of 361.25 g/mol. Its IUPAC name is [(1R)-4-amino-1-[[1-(benzylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-4-amino-1-[[1-(benzylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid
PubChem CID54233865
Molecular FormulaC18H28BN3O4
Molecular Weight361.25 g/mol
Exact Mass361.22
IUPAC Name[(1R)-4-amino-1-[[1-(benzylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid
SMILESNCCC[C@H](NC(=O)C1(C(=O)NCc2ccccc2)CCCC1)B(O)O
InChIInChI=1S/C18H28BN3O4/c20-12-6-9-15(19(25)26)22-17(24)18(10-4-5-11-18)16(23)21-13-14-7-2-1-3-8-14/h1-3,7-8,15,25-26H,4-6,9-13,20H2,(H,21,23)(H,22,24)/t15-/m0/s1
InChIKeyQLDSXAWDNYURJQ-HNNXBMFYSA-N
XLogP0.10
TPSA124.68 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.25
LogP ≤ 50.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[(1R)-4-(diaminomethylideneamino)-1-[[1-(1-phenylethylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid
CID 152750309
CID 70273085
CID 70273085
N-benzyl-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
CID 76920758
1-N'-benzyl-1-N-[4-(diaminomethylideneamino)butyl]cyclobutane-1,1-dicarboxamide
CID 70271375
[(1R)-4-(diaminomethylideneamino)-1-[[1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid
CID 70273105
1-N-(3-phenylpropyl)-1-N'-(pyridin-4-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108976958
N-benzyl-1-(piperidine-1-carbonyl)cyclopropane-1-carboxamide
CID 108971956
1-N-[(3-methylphenyl)methyl]-1-N'-propan-2-ylcyclopropane-1,1-dicarboxamide
CID 108970412
3-amino-N-benzylpyrrolidine-3-carboxamide
CID 101010399
1-[(4-fluorophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 62097119
4-[[[1-(aminomethyl)cyclohexanecarbonyl]amino]methyl]benzoic acid
CID 115437664
N-[(4-chlorophenyl)methyl]-1-phenylcyclopentane-1-carboxamide
CID 35571496

Frequently Asked Questions

What is the IUPAC name of [(1R)-4-amino-1-[[1-(benzylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-4-amino-1-[[1-(benzylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid (CID 54233865) is [(1R)-4-amino-1-[[1-(benzylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-4-amino-1-[[1-(benzylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-4-amino-1-[[1-(benzylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid is NCCC[C@H](NC(=O)C1(C(=O)NCc2ccccc2)CCCC1)B(O)O.
What is the InChIKey of [(1R)-4-amino-1-[[1-(benzylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid?
The InChIKey is QLDSXAWDNYURJQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H28BN3O4/c20-12-6-9-15(19(25)26)22-17(24)18(10-4-5-11-18)16(23)21-13-14-7-2-1-3-8-14/h1-3,7-8,15,25-26H,4-6,9-13,20H2,(H,21,23)(H,22,24)/t15-/m0/s1.
What are the key properties of [(1R)-4-amino-1-[[1-(benzylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid?
[(1R)-4-amino-1-[[1-(benzylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid has a molecular weight of 361.25 g/mol, XLogP of 0.10, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-4-amino-1-[[1-(benzylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid is sourced from PubChem (CID 54233865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).