[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate

C20H25F2N3O5 — CID 24819948

IUPAC[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)OCC(=O)NC(=O)NC1CCCC1
InChIInChI=1S/C20H25F2N3O5/c1-11(2)17(25-18(27)16-13(21)8-5-9-14(16)22)19(28)30-10-15(26)24-20(29)23-12-6-3-4-7-12/h5,8-9,11-12,17H,3-4,6-7,10H2,1-2H3,(H,25,27)(H2,23,24,26,29)/t17-/m0/s1
InChIKeyXZUPRPXNEWABOA-KRWDZBQOSA-N
MW425.43 g/mol
LogP2.03
Rot. Bonds7

About [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate

[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate (PubChem CID 24819948) has the molecular formula C20H25F2N3O5 and a molecular weight of 425.43 g/mol. Its IUPAC name is [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate
PubChem CID24819948
Molecular FormulaC20H25F2N3O5
Molecular Weight425.43 g/mol
Exact Mass425.18
IUPAC Name[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)OCC(=O)NC(=O)NC1CCCC1
InChIInChI=1S/C20H25F2N3O5/c1-11(2)17(25-18(27)16-13(21)8-5-9-14(16)22)19(28)30-10-15(26)24-20(29)23-12-6-3-4-7-12/h5,8-9,11-12,17H,3-4,6-7,10H2,1-2H3,(H,25,27)(H2,23,24,26,29)/t17-/m0/s1
InChIKeyXZUPRPXNEWABOA-KRWDZBQOSA-N
XLogP2.03
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

Ethyl 2-benzamido-3,3,3-trifluoro-2-morpholinopropionate
CID 389129
RO-0506997
CID 10277800
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 2438194
[2-(Cyclohexylcarbamoylamino)-2-oxoethyl] 2-benzamidoacetate
CID 8900672
[2-(cyclopropylamino)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 9502237
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2358073
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2358436
(2-Benzamido-2-oxoethyl) 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 2566738
Methyl 2-[(4-fluorophenyl)carbonylamino]-4-methylpentanoate
CID 2915918
[2-(Tert-butylcarbamoylamino)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate
CID 2997708
[2-(4-Fluorophenyl)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 4013752
Ethyl 2-(benzoylamino)-3,3,3-trifluoro-2-[(4-fluorobenzyl)amino]propanoate
CID 4662113

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate (CID 24819948) is [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)OCC(=O)NC(=O)NC1CCCC1.
What is the InChIKey of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is XZUPRPXNEWABOA-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25F2N3O5/c1-11(2)17(25-18(27)16-13(21)8-5-9-14(16)22)19(28)30-10-15(26)24-20(29)23-12-6-3-4-7-12/h5,8-9,11-12,17H,3-4,6-7,10H2,1-2H3,(H,25,27)(H2,23,24,26,29)/t17-/m0/s1.
What are the key properties of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate?
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 425.43 g/mol, XLogP of 2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 24819948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).