[5-amino-5-[1-[1-[(4-chlorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]tetrazol-5-yl]pentyl]boronic acid

C19H30BClN6O3 — CID 170795421

IUPAC[5-amino-5-[1-[1-[(4-chlorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]tetrazol-5-yl]pentyl]boronic acid
SMILESCC(C)CC(C(=O)NCc1ccc(Cl)cc1)n1nnnc1C(N)CCCCB(O)O
InChIInChI=1S/C19H30BClN6O3/c1-13(2)11-17(19(28)23-12-14-6-8-15(21)9-7-14)27-18(24-25-26-27)16(22)5-3-4-10-20(29)30/h6-9,13,16-17,29-30H,3-5,10-12,22H2,1-2H3,(H,23,28)
InChIKeyJXZMSSCQOPPHKQ-UHFFFAOYSA-N
MW436.75 g/mol
LogP1.87
Rot. Bonds12

About [5-amino-5-[1-[1-[(4-chlorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]tetrazol-5-yl]pentyl]boronic acid

[5-amino-5-[1-[1-[(4-chlorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]tetrazol-5-yl]pentyl]boronic acid (PubChem CID 170795421) has the molecular formula C19H30BClN6O3 and a molecular weight of 436.75 g/mol. Its IUPAC name is [5-amino-5-[1-[1-[(4-chlorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]tetrazol-5-yl]pentyl]boronic acid.

Molecular Properties

Compound Name[5-amino-5-[1-[1-[(4-chlorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]tetrazol-5-yl]pentyl]boronic acid
PubChem CID170795421
Molecular FormulaC19H30BClN6O3
Molecular Weight436.75 g/mol
Exact Mass436.22
IUPAC Name[5-amino-5-[1-[1-[(4-chlorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]tetrazol-5-yl]pentyl]boronic acid
SMILESCC(C)CC(C(=O)NCc1ccc(Cl)cc1)n1nnnc1C(N)CCCCB(O)O
InChIInChI=1S/C19H30BClN6O3/c1-13(2)11-17(19(28)23-12-14-6-8-15(21)9-7-14)27-18(24-25-26-27)16(22)5-3-4-10-20(29)30/h6-9,13,16-17,29-30H,3-5,10-12,22H2,1-2H3,(H,23,28)
InChIKeyJXZMSSCQOPPHKQ-UHFFFAOYSA-N
XLogP1.87
TPSA139.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.75
LogP ≤ 51.87
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-[1-[(4-chlorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]tetrazol-5-yl]pentyl]boronic acid?
The IUPAC name of [5-amino-5-[1-[1-[(4-chlorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]tetrazol-5-yl]pentyl]boronic acid (CID 170795421) is [5-amino-5-[1-[1-[(4-chlorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]tetrazol-5-yl]pentyl]boronic acid.
What is the SMILES notation for [5-amino-5-[1-[1-[(4-chlorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]tetrazol-5-yl]pentyl]boronic acid?
The canonical SMILES for [5-amino-5-[1-[1-[(4-chlorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]tetrazol-5-yl]pentyl]boronic acid is CC(C)CC(C(=O)NCc1ccc(Cl)cc1)n1nnnc1C(N)CCCCB(O)O.
What is the InChIKey of [5-amino-5-[1-[1-[(4-chlorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]tetrazol-5-yl]pentyl]boronic acid?
The InChIKey is JXZMSSCQOPPHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BClN6O3/c1-13(2)11-17(19(28)23-12-14-6-8-15(21)9-7-14)27-18(24-25-26-27)16(22)5-3-4-10-20(29)30/h6-9,13,16-17,29-30H,3-5,10-12,22H2,1-2H3,(H,23,28).
What are the key properties of [5-amino-5-[1-[1-[(4-chlorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]tetrazol-5-yl]pentyl]boronic acid?
[5-amino-5-[1-[1-[(4-chlorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]tetrazol-5-yl]pentyl]boronic acid has a molecular weight of 436.75 g/mol, XLogP of 1.87, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-5-[1-[1-[(4-chlorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]tetrazol-5-yl]pentyl]boronic acid is sourced from PubChem (CID 170795421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).