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

C20H32BN5O4 — CID 152750309

IUPAC[(1R)-4-(diaminomethylideneamino)-1-[[1-(1-phenylethylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid
SMILESCC(NC(=O)C1(C(=O)N[C@@H](CCCN=C(N)N)B(O)O)CCCC1)c1ccccc1
InChIInChI=1S/C20H32BN5O4/c1-14(15-8-3-2-4-9-15)25-17(27)20(11-5-6-12-20)18(28)26-16(21(29)30)10-7-13-24-19(22)23/h2-4,8-9,14,16,29-30H,5-7,10-13H2,1H3,(H,25,27)(H,26,28)(H4,22,23,24)/t14?,16-/m0/s1
InChIKeyVEZAMJJZNIRGKL-WMCAAGNKSA-N
MW417.32 g/mol
LogP-0.03
Rot. Bonds10

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

[(1R)-4-(diaminomethylideneamino)-1-[[1-(1-phenylethylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid (PubChem CID 152750309) has the molecular formula C20H32BN5O4 and a molecular weight of 417.32 g/mol. Its IUPAC name is [(1R)-4-(diaminomethylideneamino)-1-[[1-(1-phenylethylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-4-(diaminomethylideneamino)-1-[[1-(1-phenylethylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid
PubChem CID152750309
Molecular FormulaC20H32BN5O4
Molecular Weight417.32 g/mol
Exact Mass417.25
IUPAC Name[(1R)-4-(diaminomethylideneamino)-1-[[1-(1-phenylethylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid
SMILESCC(NC(=O)C1(C(=O)N[C@@H](CCCN=C(N)N)B(O)O)CCCC1)c1ccccc1
InChIInChI=1S/C20H32BN5O4/c1-14(15-8-3-2-4-9-15)25-17(27)20(11-5-6-12-20)18(28)26-16(21(29)30)10-7-13-24-19(22)23/h2-4,8-9,14,16,29-30H,5-7,10-13H2,1H3,(H,25,27)(H,26,28)(H4,22,23,24)/t14?,16-/m0/s1
InChIKeyVEZAMJJZNIRGKL-WMCAAGNKSA-N
XLogP-0.03
TPSA163.06 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.32
LogP ≤ 5-0.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(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
[(1R)-1-benzamido-4-(diaminomethylideneamino)butyl]boronic acid
CID 134142089
1-N'-[(1S)-1-phenylethyl]cyclopropane-1,1-dicarboxamide
CID 68623726
[(1R)-4-amino-1-[[1-(benzylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid
CID 54233865
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(1S)-1-phenylethyl]pentanamide
CID 102509163
1-(aminomethyl)-N-(1-phenylethyl)cyclopentane-1-carboxamide
CID 55037856
1-N-(2-methylpropyl)-1-N'-(1-phenylethyl)cyclopropane-1,1-dicarboxamide
CID 108971193
1-amino-N-[(1S)-1-phenylethyl]cyclobutane-1-carboxamide
CID 81169221
1-amino-N-(1-phenylethyl)cyclopropane-1-carboxamide
CID 65465678
1-(aminomethyl)-N-(1-phenylethyl)cyclobutane-1-carboxamide
CID 80586699
[(1R)-4-(diaminomethylideneamino)-1-[[2-[(1-phenylcyclopropyl)methyl-(3-phenylpropanoyl)amino]acetyl]amino]butyl]boronic acid;hydrochloride
CID 10324705
[(1R)-4-(diaminomethylideneamino)-1-[[4-(4-ethoxy-1-bicyclo[2.2.2]octanyl)benzoyl]amino]butyl]boronic acid;hydrochloride
CID 18665501

Frequently Asked Questions

What is the IUPAC name of [(1R)-4-(diaminomethylideneamino)-1-[[1-(1-phenylethylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-4-(diaminomethylideneamino)-1-[[1-(1-phenylethylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid (CID 152750309) is [(1R)-4-(diaminomethylideneamino)-1-[[1-(1-phenylethylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-4-(diaminomethylideneamino)-1-[[1-(1-phenylethylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-4-(diaminomethylideneamino)-1-[[1-(1-phenylethylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid is CC(NC(=O)C1(C(=O)N[C@@H](CCCN=C(N)N)B(O)O)CCCC1)c1ccccc1.
What is the InChIKey of [(1R)-4-(diaminomethylideneamino)-1-[[1-(1-phenylethylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid?
The InChIKey is VEZAMJJZNIRGKL-WMCAAGNKSA-N. The full InChI is InChI=1S/C20H32BN5O4/c1-14(15-8-3-2-4-9-15)25-17(27)20(11-5-6-12-20)18(28)26-16(21(29)30)10-7-13-24-19(22)23/h2-4,8-9,14,16,29-30H,5-7,10-13H2,1H3,(H,25,27)(H,26,28)(H4,22,23,24)/t14?,16-/m0/s1.
What are the key properties of [(1R)-4-(diaminomethylideneamino)-1-[[1-(1-phenylethylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid?
[(1R)-4-(diaminomethylideneamino)-1-[[1-(1-phenylethylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid has a molecular weight of 417.32 g/mol, XLogP of -0.03, 10 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-4-(diaminomethylideneamino)-1-[[1-(1-phenylethylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid is sourced from PubChem (CID 152750309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).