[(1R)-1-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-2-phenylethyl] acetate

C26H25FN2O4 — CID 44572438

IUPAC[(1R)-1-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-2-phenylethyl] acetate
SMILESCC(=O)O[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C26H25FN2O4/c1-18(30)33-24(17-20-10-6-3-7-11-20)29-26(32)23(16-19-8-4-2-5-9-19)28-25(31)21-12-14-22(27)15-13-21/h2-15,23-24H,16-17H2,1H3,(H,28,31)(H,29,32)/t23-,24+/m0/s1
InChIKeyMJPZVPAXAYMYNU-BJKOFHAPSA-N
MW448.49 g/mol
LogP3.41
Rot. Bonds9

About [(1R)-1-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-2-phenylethyl] acetate

[(1R)-1-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-2-phenylethyl] acetate (PubChem CID 44572438) has the molecular formula C26H25FN2O4 and a molecular weight of 448.49 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-2-phenylethyl] acetate.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-2-phenylethyl] acetate
PubChem CID44572438
Molecular FormulaC26H25FN2O4
Molecular Weight448.49 g/mol
Exact Mass448.18
IUPAC Name[(1R)-1-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-2-phenylethyl] acetate
SMILESCC(=O)O[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C26H25FN2O4/c1-18(30)33-24(17-20-10-6-3-7-11-20)29-26(32)23(16-19-8-4-2-5-9-19)28-25(31)21-12-14-22(27)15-13-21/h2-15,23-24H,16-17H2,1H3,(H,28,31)(H,29,32)/t23-,24+/m0/s1
InChIKeyMJPZVPAXAYMYNU-BJKOFHAPSA-N
XLogP3.41
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-2-phenylethyl] acetate?
The IUPAC name of [(1R)-1-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-2-phenylethyl] acetate (CID 44572438) is [(1R)-1-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-2-phenylethyl] acetate.
What is the SMILES notation for [(1R)-1-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-2-phenylethyl] acetate?
The canonical SMILES for [(1R)-1-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-2-phenylethyl] acetate is CC(=O)O[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1.
What is the InChIKey of [(1R)-1-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-2-phenylethyl] acetate?
The InChIKey is MJPZVPAXAYMYNU-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H25FN2O4/c1-18(30)33-24(17-20-10-6-3-7-11-20)29-26(32)23(16-19-8-4-2-5-9-19)28-25(31)21-12-14-22(27)15-13-21/h2-15,23-24H,16-17H2,1H3,(H,28,31)(H,29,32)/t23-,24+/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-2-phenylethyl] acetate?
[(1R)-1-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-2-phenylethyl] acetate has a molecular weight of 448.49 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-2-phenylethyl] acetate is sourced from PubChem (CID 44572438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).