[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate

C24H27FN4O6 — CID 15945234

IUPAC[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate
SMILESNC(=O)CC[C@H](NC(=O)c1ccc(F)cc1)C(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C24H27FN4O6/c25-17-3-1-16(2-4-17)23(32)28-20(9-10-21(26)30)24(33)35-15-22(31)27-18-5-7-19(8-6-18)29-11-13-34-14-12-29/h1-8,20H,9-15H2,(H2,26,30)(H,27,31)(H,28,32)/t20-/m0/s1
InChIKeyPYPVNZAVCTXSRW-FQEVSTJZSA-N
MW486.50 g/mol
LogP1.21
Rot. Bonds10

About [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate

[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate (PubChem CID 15945234) has the molecular formula C24H27FN4O6 and a molecular weight of 486.50 g/mol. Its IUPAC name is [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate.

Molecular Properties

Compound Name[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate
PubChem CID15945234
Molecular FormulaC24H27FN4O6
Molecular Weight486.50 g/mol
Exact Mass486.19
IUPAC Name[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate
SMILESNC(=O)CC[C@H](NC(=O)c1ccc(F)cc1)C(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C24H27FN4O6/c25-17-3-1-16(2-4-17)23(32)28-20(9-10-21(26)30)24(33)35-15-22(31)27-18-5-7-19(8-6-18)29-11-13-34-14-12-29/h1-8,20H,9-15H2,(H2,26,30)(H,27,31)(H,28,32)/t20-/m0/s1
InChIKeyPYPVNZAVCTXSRW-FQEVSTJZSA-N
XLogP1.21
TPSA140.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate?
The IUPAC name of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate (CID 15945234) is [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate.
What is the SMILES notation for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate?
The canonical SMILES for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate is NC(=O)CC[C@H](NC(=O)c1ccc(F)cc1)C(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate?
The InChIKey is PYPVNZAVCTXSRW-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H27FN4O6/c25-17-3-1-16(2-4-17)23(32)28-20(9-10-21(26)30)24(33)35-15-22(31)27-18-5-7-19(8-6-18)29-11-13-34-14-12-29/h1-8,20H,9-15H2,(H2,26,30)(H,27,31)(H,28,32)/t20-/m0/s1.
What are the key properties of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate?
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate has a molecular weight of 486.50 g/mol, XLogP of 1.21, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate is sourced from PubChem (CID 15945234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).