[[(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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclopentyl (2S)-3,3-dimethyl-2-[[(2R)-2-(methylaminomethyl)hexanoyl]amino]butanoate
CID 59087264
cyclopentyl 2-[[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]amino]-2-phenylacetate
CID 59918989
3-cyclohexyloxycarbonylheptanoic acid
CID 175582119
tert-butyl benzenecarboperoxoate;dicyclohexyl benzene-1,2-dicarboxylate
CID 88691683
(2R)-N-[(2S)-3,3-dimethyl-1-oxo-1-phenylbutan-2-yl]-N'-hydroxy-2-(4-phenylmethoxybutyl)butanediamide
CID 10073348
[1-oxo-1-(propan-2-ylamino)hexan-2-yl] benzoate
CID 12066050
3-[[1-(cyclopentylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid
CID 75018149
cyclopentyl 2-triphenylen-1-ylhexanoate
CID 140985263
methyl benzoate;pentane
CID 142510193
2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylhexan-1-one
CID 162782714
benzyl-[(2R)-1-cyclohexyloxy-1-oxododecan-2-yl]-dimethylazanium
CID 98129648
benzyl N-[2-benzyl-3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamate
CID 54149596

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).