[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate

C20H15F6N3O5 — CID 2463526

IUPAC[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate
SMILESNC(=O)CC[C@H](NC(=O)c1ccc(F)cc1)C(=O)OCC(=O)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C20H15F6N3O5/c21-9-3-1-8(2-4-9)19(32)28-10(5-6-11(27)30)20(33)34-7-12(31)29-18-16(25)14(23)13(22)15(24)17(18)26/h1-4,10H,5-7H2,(H2,27,30)(H,28,32)(H,29,31)/t10-/m0/s1
InChIKeyMKTLKKSQGBOJFE-JTQLQIEISA-N
MW491.34 g/mol
LogP2.07
Rot. Bonds9

About [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate

[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate (PubChem CID 2463526) has the molecular formula C20H15F6N3O5 and a molecular weight of 491.34 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate
PubChem CID2463526
Molecular FormulaC20H15F6N3O5
Molecular Weight491.34 g/mol
Exact Mass491.09
IUPAC Name[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate
SMILESNC(=O)CC[C@H](NC(=O)c1ccc(F)cc1)C(=O)OCC(=O)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C20H15F6N3O5/c21-9-3-1-8(2-4-9)19(32)28-10(5-6-11(27)30)20(33)34-7-12(31)29-18-16(25)14(23)13(22)15(24)17(18)26/h1-4,10H,5-7H2,(H2,27,30)(H,28,32)(H,29,31)/t10-/m0/s1
InChIKeyMKTLKKSQGBOJFE-JTQLQIEISA-N
XLogP2.07
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.34
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

L-Glutamic acid, N-(4-(methylamino)benzoyl)-, 1,5-diethyl ester
CID 75413
N-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]oxolane-2-carboxamide
CID 4198331
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2358073
[2-(4-Carbamoylanilino)-2-oxoethyl] 2-benzamido-3-phenylpropanoate
CID 3549127
[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-benzamido-3-methylbutanoate
CID 4877263
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate
CID 15945234
[2-[[2-(4-Fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 24686110
Bz(2-F)-Val-OGly-Sar-NHPh(4-Me)
CID 16246944
[2-oxo-2-(4-propan-2-ylanilino)ethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate
CID 15945192
[2-[4-(Dimethylcarbamoyl)anilino]-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
CID 16285793
[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 2396569
[2-(N-methylanilino)-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 2477238

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate?
The IUPAC name of [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate (CID 2463526) is [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate.
What is the SMILES notation for [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate?
The canonical SMILES for [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate is NC(=O)CC[C@H](NC(=O)c1ccc(F)cc1)C(=O)OCC(=O)Nc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate?
The InChIKey is MKTLKKSQGBOJFE-JTQLQIEISA-N. The full InChI is InChI=1S/C20H15F6N3O5/c21-9-3-1-8(2-4-9)19(32)28-10(5-6-11(27)30)20(33)34-7-12(31)29-18-16(25)14(23)13(22)15(24)17(18)26/h1-4,10H,5-7H2,(H2,27,30)(H,28,32)(H,29,31)/t10-/m0/s1.
What are the key properties of [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate?
[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate has a molecular weight of 491.34 g/mol, XLogP of 2.07, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate is sourced from PubChem (CID 2463526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).