[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate

C18H21N5O4 — CID 26807690

IUPAC[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate
SMILESC[C@H](OC(=O)c1ccc(-n2cncn2)cc1)C(=O)NC(=O)NC1CCCC1
InChIInChI=1S/C18H21N5O4/c1-12(16(24)22-18(26)21-14-4-2-3-5-14)27-17(25)13-6-8-15(9-7-13)23-11-19-10-20-23/h6-12,14H,2-5H2,1H3,(H2,21,22,24,26)/t12-/m0/s1
InChIKeyAQFWBYNBSZXCPD-LBPRGKRZSA-N
MW371.40 g/mol
LogP1.58
Rot. Bonds5

About [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate

[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate (PubChem CID 26807690) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate
PubChem CID26807690
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Name[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate
SMILESC[C@H](OC(=O)c1ccc(-n2cncn2)cc1)C(=O)NC(=O)NC1CCCC1
InChIInChI=1S/C18H21N5O4/c1-12(16(24)22-18(26)21-14-4-2-3-5-14)27-17(25)13-6-8-15(9-7-13)23-11-19-10-20-23/h6-12,14H,2-5H2,1H3,(H2,21,22,24,26)/t12-/m0/s1
InChIKeyAQFWBYNBSZXCPD-LBPRGKRZSA-N
XLogP1.58
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8731969
[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55442446
[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 30388378
[(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
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 47009369
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 7211747
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate
CID 7844796
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 40616563
[1-(cyclopentylamino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 3957199
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7749163

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate?
The IUPAC name of [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate (CID 26807690) is [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate.
What is the SMILES notation for [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate?
The canonical SMILES for [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate is C[C@H](OC(=O)c1ccc(-n2cncn2)cc1)C(=O)NC(=O)NC1CCCC1.
What is the InChIKey of [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate?
The InChIKey is AQFWBYNBSZXCPD-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-12(16(24)22-18(26)21-14-4-2-3-5-14)27-17(25)13-6-8-15(9-7-13)23-11-19-10-20-23/h6-12,14H,2-5H2,1H3,(H2,21,22,24,26)/t12-/m0/s1.
What are the key properties of [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate?
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate has a molecular weight of 371.40 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate is sourced from PubChem (CID 26807690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).