[5-amino-5-[1-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid

C16H24BClN6O3 — CID 170795386

IUPAC[5-amino-5-[1-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid
SMILESC[C@H](NC(=O)Cn1nnnc1C(N)CCCCB(O)O)c1ccc(Cl)cc1
InChIInChI=1S/C16H24BClN6O3/c1-11(12-5-7-13(18)8-6-12)20-15(25)10-24-16(21-22-23-24)14(19)4-2-3-9-17(26)27/h5-8,11,14,26-27H,2-4,9-10,19H2,1H3,(H,20,25)/t11-,14?/m0/s1
InChIKeyHABXOCFTUPDGBT-ZSOXZCCMSA-N
MW394.67 g/mol
LogP0.85
Rot. Bonds10

About [5-amino-5-[1-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid

[5-amino-5-[1-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid (PubChem CID 170795386) has the molecular formula C16H24BClN6O3 and a molecular weight of 394.67 g/mol. Its IUPAC name is [5-amino-5-[1-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid.

Molecular Properties

Compound Name[5-amino-5-[1-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid
PubChem CID170795386
Molecular FormulaC16H24BClN6O3
Molecular Weight394.67 g/mol
Exact Mass394.17
IUPAC Name[5-amino-5-[1-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid
SMILESC[C@H](NC(=O)Cn1nnnc1C(N)CCCCB(O)O)c1ccc(Cl)cc1
InChIInChI=1S/C16H24BClN6O3/c1-11(12-5-7-13(18)8-6-12)20-15(25)10-24-16(21-22-23-24)14(19)4-2-3-9-17(26)27/h5-8,11,14,26-27H,2-4,9-10,19H2,1H3,(H,20,25)/t11-,14?/m0/s1
InChIKeyHABXOCFTUPDGBT-ZSOXZCCMSA-N
XLogP0.85
TPSA139.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.67
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-amino-5-[1-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid?
The IUPAC name of [5-amino-5-[1-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid (CID 170795386) is [5-amino-5-[1-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid.
What is the SMILES notation for [5-amino-5-[1-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid?
The canonical SMILES for [5-amino-5-[1-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid is C[C@H](NC(=O)Cn1nnnc1C(N)CCCCB(O)O)c1ccc(Cl)cc1.
What is the InChIKey of [5-amino-5-[1-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid?
The InChIKey is HABXOCFTUPDGBT-ZSOXZCCMSA-N. The full InChI is InChI=1S/C16H24BClN6O3/c1-11(12-5-7-13(18)8-6-12)20-15(25)10-24-16(21-22-23-24)14(19)4-2-3-9-17(26)27/h5-8,11,14,26-27H,2-4,9-10,19H2,1H3,(H,20,25)/t11-,14?/m0/s1.
What are the key properties of [5-amino-5-[1-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid?
[5-amino-5-[1-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid has a molecular weight of 394.67 g/mol, XLogP of 0.85, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-5-[1-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid is sourced from PubChem (CID 170795386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).