[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 3-cyclopentylpropanoate

C21H30N2O5S — CID 8580437

IUPAC[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 3-cyclopentylpropanoate
SMILESC[C@H](OC(=O)CCC1CCCC1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H30N2O5S/c1-16(28-20(24)13-8-17-6-2-3-7-17)21(25)22-18-9-11-19(12-10-18)29(26,27)23-14-4-5-15-23/h9-12,16-17H,2-8,13-15H2,1H3,(H,22,25)/t16-/m0/s1
InChIKeyAURFPEWRHVWUQJ-INIZCTEOSA-N
MW422.55 g/mol
LogP3.31
Rot. Bonds8

About [(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 3-cyclopentylpropanoate

[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 3-cyclopentylpropanoate (PubChem CID 8580437) has the molecular formula C21H30N2O5S and a molecular weight of 422.55 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 3-cyclopentylpropanoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 3-cyclopentylpropanoate
PubChem CID8580437
Molecular FormulaC21H30N2O5S
Molecular Weight422.55 g/mol
Exact Mass422.19
IUPAC Name[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 3-cyclopentylpropanoate
SMILESC[C@H](OC(=O)CCC1CCCC1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H30N2O5S/c1-16(28-20(24)13-8-17-6-2-3-7-17)21(25)22-18-9-11-19(12-10-18)29(26,27)23-14-4-5-15-23/h9-12,16-17H,2-8,13-15H2,1H3,(H,22,25)/t16-/m0/s1
InChIKeyAURFPEWRHVWUQJ-INIZCTEOSA-N
XLogP3.31
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 2-ethoxyacetate
CID 8709363
[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 2-phenylacetate
CID 7874721
trans-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 8020319
[(2R)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] pentanoate
CID 7790419
[1-oxo-1-(4-piperidin-1-ylsulfonylanilino)propan-2-yl] 2-(2-methoxyphenyl)acetate
CID 25161608
[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] (E)-but-2-enoate
CID 7698869
[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 16527418
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 40699579
2-cyclopentyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 7926292
(2S)-2-cyclopentylsulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 7825678
(2R)-2-chloro-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 2369628
[(2S)-1-anilino-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557001

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 3-cyclopentylpropanoate?
The IUPAC name of [(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 3-cyclopentylpropanoate (CID 8580437) is [(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 3-cyclopentylpropanoate.
What is the SMILES notation for [(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 3-cyclopentylpropanoate?
The canonical SMILES for [(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 3-cyclopentylpropanoate is C[C@H](OC(=O)CCC1CCCC1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of [(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 3-cyclopentylpropanoate?
The InChIKey is AURFPEWRHVWUQJ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H30N2O5S/c1-16(28-20(24)13-8-17-6-2-3-7-17)21(25)22-18-9-11-19(12-10-18)29(26,27)23-14-4-5-15-23/h9-12,16-17H,2-8,13-15H2,1H3,(H,22,25)/t16-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 3-cyclopentylpropanoate?
[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 3-cyclopentylpropanoate has a molecular weight of 422.55 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 3-cyclopentylpropanoate is sourced from PubChem (CID 8580437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).