(2S)-2-[[1-(2,6-dimethoxyphenyl)triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide

C18H26N6O5 — CID 155556164

IUPAC(2S)-2-[[1-(2,6-dimethoxyphenyl)triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide
SMILESCOc1cccc(OC)c1-n1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1
InChIInChI=1S/C18H26N6O5/c1-11(2)8-13(17(25)22-27)20-18(26)19-9-12-10-24(23-21-12)16-14(28-3)6-5-7-15(16)29-4/h5-7,10-11,13,27H,8-9H2,1-4H3,(H,22,25)(H2,19,20,26)/t13-/m0/s1
InChIKeyFCUBHAZZUHVYSN-ZDUSSCGKSA-N
MW406.44 g/mol
LogP1.00
Rot. Bonds9

About (2S)-2-[[1-(2,6-dimethoxyphenyl)triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide

(2S)-2-[[1-(2,6-dimethoxyphenyl)triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide (PubChem CID 155556164) has the molecular formula C18H26N6O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is (2S)-2-[[1-(2,6-dimethoxyphenyl)triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[1-(2,6-dimethoxyphenyl)triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide
PubChem CID155556164
Molecular FormulaC18H26N6O5
Molecular Weight406.44 g/mol
Exact Mass406.20
IUPAC Name(2S)-2-[[1-(2,6-dimethoxyphenyl)triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide
SMILESCOc1cccc(OC)c1-n1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1
InChIInChI=1S/C18H26N6O5/c1-11(2)8-13(17(25)22-27)20-18(26)19-9-12-10-24(23-21-12)16-14(28-3)6-5-7-15(16)29-4/h5-7,10-11,13,27H,8-9H2,1-4H3,(H,22,25)(H2,19,20,26)/t13-/m0/s1
InChIKeyFCUBHAZZUHVYSN-ZDUSSCGKSA-N
XLogP1.00
TPSA139.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(2,6-dimethoxyphenyl)triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide?
The IUPAC name of (2S)-2-[[1-(2,6-dimethoxyphenyl)triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide (CID 155556164) is (2S)-2-[[1-(2,6-dimethoxyphenyl)triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[1-(2,6-dimethoxyphenyl)triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[1-(2,6-dimethoxyphenyl)triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide is COc1cccc(OC)c1-n1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1.
What is the InChIKey of (2S)-2-[[1-(2,6-dimethoxyphenyl)triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide?
The InChIKey is FCUBHAZZUHVYSN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H26N6O5/c1-11(2)8-13(17(25)22-27)20-18(26)19-9-12-10-24(23-21-12)16-14(28-3)6-5-7-15(16)29-4/h5-7,10-11,13,27H,8-9H2,1-4H3,(H,22,25)(H2,19,20,26)/t13-/m0/s1.
What are the key properties of (2S)-2-[[1-(2,6-dimethoxyphenyl)triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide?
(2S)-2-[[1-(2,6-dimethoxyphenyl)triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide has a molecular weight of 406.44 g/mol, XLogP of 1.00, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(2,6-dimethoxyphenyl)triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide is sourced from PubChem (CID 155556164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).