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

C27H26F2N2O4 — CID 156695008

IUPAC[(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoyl]amino]-3-phenylpropyl] acetate
SMILESCC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C27H26F2N2O4/c1-18(32)35-17-24(15-19-5-3-2-4-6-19)30-27(34)25(16-20-7-11-22(28)12-8-20)31-26(33)21-9-13-23(29)14-10-21/h2-14,24-25H,15-17H2,1H3,(H,30,34)(H,31,33)/t24-,25-/m0/s1
InChIKeyLXNFVYYJCBEGGP-DQEYMECFSA-N
MW480.51 g/mol
LogP3.60
Rot. Bonds10

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

[(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoyl]amino]-3-phenylpropyl] acetate (PubChem CID 156695008) has the molecular formula C27H26F2N2O4 and a molecular weight of 480.51 g/mol. Its IUPAC name is [(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoyl]amino]-3-phenylpropyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoyl]amino]-3-phenylpropyl] acetate
PubChem CID156695008
Molecular FormulaC27H26F2N2O4
Molecular Weight480.51 g/mol
Exact Mass480.19
IUPAC Name[(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoyl]amino]-3-phenylpropyl] acetate
SMILESCC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C27H26F2N2O4/c1-18(32)35-17-24(15-19-5-3-2-4-6-19)30-27(34)25(16-20-7-11-22(28)12-8-20)31-26(33)21-9-13-23(29)14-10-21/h2-14,24-25H,15-17H2,1H3,(H,30,34)(H,31,33)/t24-,25-/m0/s1
InChIKeyLXNFVYYJCBEGGP-DQEYMECFSA-N
XLogP3.60
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 53.60
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-phenylpropyl] acetate?
The IUPAC name of [(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoyl]amino]-3-phenylpropyl] acetate (CID 156695008) is [(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoyl]amino]-3-phenylpropyl] acetate.
What is the SMILES notation for [(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoyl]amino]-3-phenylpropyl] acetate?
The canonical SMILES for [(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoyl]amino]-3-phenylpropyl] acetate is CC(=O)OC[C@H](Cc1ccccc1)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-phenylpropyl] acetate?
The InChIKey is LXNFVYYJCBEGGP-DQEYMECFSA-N. The full InChI is InChI=1S/C27H26F2N2O4/c1-18(32)35-17-24(15-19-5-3-2-4-6-19)30-27(34)25(16-20-7-11-22(28)12-8-20)31-26(33)21-9-13-23(29)14-10-21/h2-14,24-25H,15-17H2,1H3,(H,30,34)(H,31,33)/t24-,25-/m0/s1.
What are the key properties of [(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoyl]amino]-3-phenylpropyl] acetate?
[(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoyl]amino]-3-phenylpropyl] acetate has a molecular weight of 480.51 g/mol, XLogP of 3.60, 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-phenylpropyl] acetate is sourced from PubChem (CID 156695008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).