[(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(4-fluorophenyl)propyl] acetate

C27H25F3N2O4 — CID 156695000

IUPAC[(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(4-fluorophenyl)propyl] acetate
SMILESCC(=O)OC[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C27H25F3N2O4/c1-17(33)36-16-24(14-18-2-8-21(28)9-3-18)31-27(35)25(15-19-4-10-22(29)11-5-19)32-26(34)20-6-12-23(30)13-7-20/h2-13,24-25H,14-16H2,1H3,(H,31,35)(H,32,34)/t24-,25-/m0/s1
InChIKeyZMBBZXBQMHWYBV-DQEYMECFSA-N
MW498.50 g/mol
LogP3.74
Rot. Bonds10

About [(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(4-fluorophenyl)propyl] acetate

[(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(4-fluorophenyl)propyl] acetate (PubChem CID 156695000) has the molecular formula C27H25F3N2O4 and a molecular weight of 498.50 g/mol. Its IUPAC name is [(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(4-fluorophenyl)propyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(4-fluorophenyl)propyl] acetate
PubChem CID156695000
Molecular FormulaC27H25F3N2O4
Molecular Weight498.50 g/mol
Exact Mass498.18
IUPAC Name[(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(4-fluorophenyl)propyl] acetate
SMILESCC(=O)OC[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C27H25F3N2O4/c1-17(33)36-16-24(14-18-2-8-21(28)9-3-18)31-27(35)25(15-19-4-10-22(29)11-5-19)32-26(34)20-6-12-23(30)13-7-20/h2-13,24-25H,14-16H2,1H3,(H,31,35)(H,32,34)/t24-,25-/m0/s1
InChIKeyZMBBZXBQMHWYBV-DQEYMECFSA-N
XLogP3.74
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.50
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(4-fluorophenyl)propyl] acetate?
The IUPAC name of [(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(4-fluorophenyl)propyl] acetate (CID 156695000) is [(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(4-fluorophenyl)propyl] acetate.
What is the SMILES notation for [(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(4-fluorophenyl)propyl] acetate?
The canonical SMILES for [(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(4-fluorophenyl)propyl] acetate is CC(=O)OC[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1ccc(F)cc1.
What is the InChIKey of [(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(4-fluorophenyl)propyl] acetate?
The InChIKey is ZMBBZXBQMHWYBV-DQEYMECFSA-N. The full InChI is InChI=1S/C27H25F3N2O4/c1-17(33)36-16-24(14-18-2-8-21(28)9-3-18)31-27(35)25(15-19-4-10-22(29)11-5-19)32-26(34)20-6-12-23(30)13-7-20/h2-13,24-25H,14-16H2,1H3,(H,31,35)(H,32,34)/t24-,25-/m0/s1.
What are the key properties of [(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(4-fluorophenyl)propyl] acetate?
[(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(4-fluorophenyl)propyl] acetate has a molecular weight of 498.50 g/mol, XLogP of 3.74, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(4-fluorophenyl)propyl] acetate is sourced from PubChem (CID 156695000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).