[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

C21H29N3O6 — CID 55425185

IUPAC[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCC(OC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)C(=O)NC(=O)NC1CCCC1
InChIInChI=1S/C21H29N3O6/c1-13(17(25)24-19(27)22-15-7-5-6-8-15)29-18(26)14-9-11-16(12-10-14)23-20(28)30-21(2,3)4/h9-13,15H,5-8H2,1-4H3,(H,23,28)(H2,22,24,25,27)
InChIKeyHNOZTRNZCGLYEP-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.35
Rot. Bonds5

About [1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 55425185) has the molecular formula C21H29N3O6 and a molecular weight of 419.48 g/mol. Its IUPAC name is [1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

Compound Name[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
PubChem CID55425185
Molecular FormulaC21H29N3O6
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC Name[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCC(OC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)C(=O)NC(=O)NC1CCCC1
InChIInChI=1S/C21H29N3O6/c1-13(17(25)24-19(27)22-15-7-5-6-8-15)29-18(26)14-9-11-16(12-10-14)23-20(28)30-21(2,3)4/h9-13,15H,5-8H2,1-4H3,(H,23,28)(H2,22,24,25,27)
InChIKeyHNOZTRNZCGLYEP-UHFFFAOYSA-N
XLogP3.35
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 9383772
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8647289
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8647287
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 17483187
[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate
CID 43015410
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 9383791
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate
CID 7133587
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 26761509
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 55358871
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 9383823
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8731969
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate
CID 7844796

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The IUPAC name of [1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 55425185) is [1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.
What is the SMILES notation for [1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The canonical SMILES for [1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is CC(OC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)C(=O)NC(=O)NC1CCCC1.
What is the InChIKey of [1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The InChIKey is HNOZTRNZCGLYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6/c1-13(17(25)24-19(27)22-15-7-5-6-8-15)29-18(26)14-9-11-16(12-10-14)23-20(28)30-21(2,3)4/h9-13,15H,5-8H2,1-4H3,(H,23,28)(H2,22,24,25,27).
What are the key properties of [1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 419.48 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 55425185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).