(2R,5S)-5-[[(2S)-2-amino-4-phenylbutanoyl]amino]-2-[(4-fluorophenyl)methyl]-7-methyl-4-oxooctanoic acid

C26H33FN2O4 — CID 67477140

IUPAC(2R,5S)-5-[[(2S)-2-amino-4-phenylbutanoyl]amino]-2-[(4-fluorophenyl)methyl]-7-methyl-4-oxooctanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)CCc1ccccc1)C(=O)C[C@@H](Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C26H33FN2O4/c1-17(2)14-23(29-25(31)22(28)13-10-18-6-4-3-5-7-18)24(30)16-20(26(32)33)15-19-8-11-21(27)12-9-19/h3-9,11-12,17,20,22-23H,10,13-16,28H2,1-2H3,(H,29,31)(H,32,33)/t20-,22+,23+/m1/s1
InChIKeyRKXUZQGMNHTXRN-PUHATCMVSA-N
MW456.56 g/mol
LogP3.52
Rot. Bonds13

About (2R,5S)-5-[[(2S)-2-amino-4-phenylbutanoyl]amino]-2-[(4-fluorophenyl)methyl]-7-methyl-4-oxooctanoic acid

(2R,5S)-5-[[(2S)-2-amino-4-phenylbutanoyl]amino]-2-[(4-fluorophenyl)methyl]-7-methyl-4-oxooctanoic acid (PubChem CID 67477140) has the molecular formula C26H33FN2O4 and a molecular weight of 456.56 g/mol. Its IUPAC name is (2R,5S)-5-[[(2S)-2-amino-4-phenylbutanoyl]amino]-2-[(4-fluorophenyl)methyl]-7-methyl-4-oxooctanoic acid.

Molecular Properties

Compound Name(2R,5S)-5-[[(2S)-2-amino-4-phenylbutanoyl]amino]-2-[(4-fluorophenyl)methyl]-7-methyl-4-oxooctanoic acid
PubChem CID67477140
Molecular FormulaC26H33FN2O4
Molecular Weight456.56 g/mol
Exact Mass456.24
IUPAC Name(2R,5S)-5-[[(2S)-2-amino-4-phenylbutanoyl]amino]-2-[(4-fluorophenyl)methyl]-7-methyl-4-oxooctanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)CCc1ccccc1)C(=O)C[C@@H](Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C26H33FN2O4/c1-17(2)14-23(29-25(31)22(28)13-10-18-6-4-3-5-7-18)24(30)16-20(26(32)33)15-19-8-11-21(27)12-9-19/h3-9,11-12,17,20,22-23H,10,13-16,28H2,1-2H3,(H,29,31)(H,32,33)/t20-,22+,23+/m1/s1
InChIKeyRKXUZQGMNHTXRN-PUHATCMVSA-N
XLogP3.52
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[(2S)-2-amino-4-phenylbutanoyl]amino]-2-[(4-fluorophenyl)methyl]-7-methyl-4-oxooctanoic acid?
The IUPAC name of (2R,5S)-5-[[(2S)-2-amino-4-phenylbutanoyl]amino]-2-[(4-fluorophenyl)methyl]-7-methyl-4-oxooctanoic acid (CID 67477140) is (2R,5S)-5-[[(2S)-2-amino-4-phenylbutanoyl]amino]-2-[(4-fluorophenyl)methyl]-7-methyl-4-oxooctanoic acid.
What is the SMILES notation for (2R,5S)-5-[[(2S)-2-amino-4-phenylbutanoyl]amino]-2-[(4-fluorophenyl)methyl]-7-methyl-4-oxooctanoic acid?
The canonical SMILES for (2R,5S)-5-[[(2S)-2-amino-4-phenylbutanoyl]amino]-2-[(4-fluorophenyl)methyl]-7-methyl-4-oxooctanoic acid is CC(C)C[C@H](NC(=O)[C@@H](N)CCc1ccccc1)C(=O)C[C@@H](Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2R,5S)-5-[[(2S)-2-amino-4-phenylbutanoyl]amino]-2-[(4-fluorophenyl)methyl]-7-methyl-4-oxooctanoic acid?
The InChIKey is RKXUZQGMNHTXRN-PUHATCMVSA-N. The full InChI is InChI=1S/C26H33FN2O4/c1-17(2)14-23(29-25(31)22(28)13-10-18-6-4-3-5-7-18)24(30)16-20(26(32)33)15-19-8-11-21(27)12-9-19/h3-9,11-12,17,20,22-23H,10,13-16,28H2,1-2H3,(H,29,31)(H,32,33)/t20-,22+,23+/m1/s1.
What are the key properties of (2R,5S)-5-[[(2S)-2-amino-4-phenylbutanoyl]amino]-2-[(4-fluorophenyl)methyl]-7-methyl-4-oxooctanoic acid?
(2R,5S)-5-[[(2S)-2-amino-4-phenylbutanoyl]amino]-2-[(4-fluorophenyl)methyl]-7-methyl-4-oxooctanoic acid has a molecular weight of 456.56 g/mol, XLogP of 3.52, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[[(2S)-2-amino-4-phenylbutanoyl]amino]-2-[(4-fluorophenyl)methyl]-7-methyl-4-oxooctanoic acid is sourced from PubChem (CID 67477140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).