[[(2R)-2-[[(2S)-1-cyclopentyloxy-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]hexyl]amino] benzoate

C25H38N2O5 — CID 142000333

IUPAC[[(2R)-2-[[(2S)-1-cyclopentyloxy-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]hexyl]amino] benzoate
SMILESCCCC[C@H](CNOC(=O)c1ccccc1)C(=O)N[C@H](C(=O)OC1CCCC1)C(C)(C)C
InChIInChI=1S/C25H38N2O5/c1-5-6-12-19(17-26-32-23(29)18-13-8-7-9-14-18)22(28)27-21(25(2,3)4)24(30)31-20-15-10-11-16-20/h7-9,13-14,19-21,26H,5-6,10-12,15-17H2,1-4H3,(H,27,28)/t19-,21-/m1/s1
InChIKeyBNJOOQQKGJSCDF-TZIWHRDSSA-N
MW446.59 g/mol
LogP4.17
Rot. Bonds11

About [[(2R)-2-[[(2S)-1-cyclopentyloxy-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]hexyl]amino] benzoate

[[(2R)-2-[[(2S)-1-cyclopentyloxy-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]hexyl]amino] benzoate (PubChem CID 142000333) has the molecular formula C25H38N2O5 and a molecular weight of 446.59 g/mol. Its IUPAC name is [[(2R)-2-[[(2S)-1-cyclopentyloxy-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]hexyl]amino] benzoate.

Molecular Properties

Compound Name[[(2R)-2-[[(2S)-1-cyclopentyloxy-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]hexyl]amino] benzoate
PubChem CID142000333
Molecular FormulaC25H38N2O5
Molecular Weight446.59 g/mol
Exact Mass446.28
IUPAC Name[[(2R)-2-[[(2S)-1-cyclopentyloxy-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]hexyl]amino] benzoate
SMILESCCCC[C@H](CNOC(=O)c1ccccc1)C(=O)N[C@H](C(=O)OC1CCCC1)C(C)(C)C
InChIInChI=1S/C25H38N2O5/c1-5-6-12-19(17-26-32-23(29)18-13-8-7-9-14-18)22(28)27-21(25(2,3)4)24(30)31-20-15-10-11-16-20/h7-9,13-14,19-21,26H,5-6,10-12,15-17H2,1-4H3,(H,27,28)/t19-,21-/m1/s1
InChIKeyBNJOOQQKGJSCDF-TZIWHRDSSA-N
XLogP4.17
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(2R)-2-[[(2S)-1-cyclopentyloxy-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]hexyl]amino] benzoate?
The IUPAC name of [[(2R)-2-[[(2S)-1-cyclopentyloxy-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]hexyl]amino] benzoate (CID 142000333) is [[(2R)-2-[[(2S)-1-cyclopentyloxy-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]hexyl]amino] benzoate.
What is the SMILES notation for [[(2R)-2-[[(2S)-1-cyclopentyloxy-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]hexyl]amino] benzoate?
The canonical SMILES for [[(2R)-2-[[(2S)-1-cyclopentyloxy-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]hexyl]amino] benzoate is CCCC[C@H](CNOC(=O)c1ccccc1)C(=O)N[C@H](C(=O)OC1CCCC1)C(C)(C)C.
What is the InChIKey of [[(2R)-2-[[(2S)-1-cyclopentyloxy-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]hexyl]amino] benzoate?
The InChIKey is BNJOOQQKGJSCDF-TZIWHRDSSA-N. The full InChI is InChI=1S/C25H38N2O5/c1-5-6-12-19(17-26-32-23(29)18-13-8-7-9-14-18)22(28)27-21(25(2,3)4)24(30)31-20-15-10-11-16-20/h7-9,13-14,19-21,26H,5-6,10-12,15-17H2,1-4H3,(H,27,28)/t19-,21-/m1/s1.
What are the key properties of [[(2R)-2-[[(2S)-1-cyclopentyloxy-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]hexyl]amino] benzoate?
[[(2R)-2-[[(2S)-1-cyclopentyloxy-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]hexyl]amino] benzoate has a molecular weight of 446.59 g/mol, XLogP of 4.17, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R)-2-[[(2S)-1-cyclopentyloxy-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]hexyl]amino] benzoate is sourced from PubChem (CID 142000333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).