(2R,5S)-6-methyl-2-[(4-methylphenyl)methyl]-5-[(3-methyl-2H-pyrrole-5-carbonyl)amino]-4-oxoheptanoic acid

C22H28N2O4 — CID 59912911

IUPAC(2R,5S)-6-methyl-2-[(4-methylphenyl)methyl]-5-[(3-methyl-2H-pyrrole-5-carbonyl)amino]-4-oxoheptanoic acid
SMILESCC1=CC(C(=O)N[C@H](C(=O)C[C@@H](Cc2ccc(C)cc2)C(=O)O)C(C)C)=NC1
InChIInChI=1S/C22H28N2O4/c1-13(2)20(24-21(26)18-9-15(4)12-23-18)19(25)11-17(22(27)28)10-16-7-5-14(3)6-8-16/h5-9,13,17,20H,10-12H2,1-4H3,(H,24,26)(H,27,28)/t17-,20+/m1/s1
InChIKeyFAFHXHSPLJLMHU-XLIONFOSSA-N
MW384.48 g/mol
LogP2.74
Rot. Bonds9

About (2R,5S)-6-methyl-2-[(4-methylphenyl)methyl]-5-[(3-methyl-2H-pyrrole-5-carbonyl)amino]-4-oxoheptanoic acid

(2R,5S)-6-methyl-2-[(4-methylphenyl)methyl]-5-[(3-methyl-2H-pyrrole-5-carbonyl)amino]-4-oxoheptanoic acid (PubChem CID 59912911) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is (2R,5S)-6-methyl-2-[(4-methylphenyl)methyl]-5-[(3-methyl-2H-pyrrole-5-carbonyl)amino]-4-oxoheptanoic acid.

Molecular Properties

Compound Name(2R,5S)-6-methyl-2-[(4-methylphenyl)methyl]-5-[(3-methyl-2H-pyrrole-5-carbonyl)amino]-4-oxoheptanoic acid
PubChem CID59912911
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name(2R,5S)-6-methyl-2-[(4-methylphenyl)methyl]-5-[(3-methyl-2H-pyrrole-5-carbonyl)amino]-4-oxoheptanoic acid
SMILESCC1=CC(C(=O)N[C@H](C(=O)C[C@@H](Cc2ccc(C)cc2)C(=O)O)C(C)C)=NC1
InChIInChI=1S/C22H28N2O4/c1-13(2)20(24-21(26)18-9-15(4)12-23-18)19(25)11-17(22(27)28)10-16-7-5-14(3)6-8-16/h5-9,13,17,20H,10-12H2,1-4H3,(H,24,26)(H,27,28)/t17-,20+/m1/s1
InChIKeyFAFHXHSPLJLMHU-XLIONFOSSA-N
XLogP2.74
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-6-methyl-2-[(4-methylphenyl)methyl]-5-[(3-methyl-2H-pyrrole-5-carbonyl)amino]-4-oxoheptanoic acid?
The IUPAC name of (2R,5S)-6-methyl-2-[(4-methylphenyl)methyl]-5-[(3-methyl-2H-pyrrole-5-carbonyl)amino]-4-oxoheptanoic acid (CID 59912911) is (2R,5S)-6-methyl-2-[(4-methylphenyl)methyl]-5-[(3-methyl-2H-pyrrole-5-carbonyl)amino]-4-oxoheptanoic acid.
What is the SMILES notation for (2R,5S)-6-methyl-2-[(4-methylphenyl)methyl]-5-[(3-methyl-2H-pyrrole-5-carbonyl)amino]-4-oxoheptanoic acid?
The canonical SMILES for (2R,5S)-6-methyl-2-[(4-methylphenyl)methyl]-5-[(3-methyl-2H-pyrrole-5-carbonyl)amino]-4-oxoheptanoic acid is CC1=CC(C(=O)N[C@H](C(=O)C[C@@H](Cc2ccc(C)cc2)C(=O)O)C(C)C)=NC1.
What is the InChIKey of (2R,5S)-6-methyl-2-[(4-methylphenyl)methyl]-5-[(3-methyl-2H-pyrrole-5-carbonyl)amino]-4-oxoheptanoic acid?
The InChIKey is FAFHXHSPLJLMHU-XLIONFOSSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-13(2)20(24-21(26)18-9-15(4)12-23-18)19(25)11-17(22(27)28)10-16-7-5-14(3)6-8-16/h5-9,13,17,20H,10-12H2,1-4H3,(H,24,26)(H,27,28)/t17-,20+/m1/s1.
What are the key properties of (2R,5S)-6-methyl-2-[(4-methylphenyl)methyl]-5-[(3-methyl-2H-pyrrole-5-carbonyl)amino]-4-oxoheptanoic acid?
(2R,5S)-6-methyl-2-[(4-methylphenyl)methyl]-5-[(3-methyl-2H-pyrrole-5-carbonyl)amino]-4-oxoheptanoic acid has a molecular weight of 384.48 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-6-methyl-2-[(4-methylphenyl)methyl]-5-[(3-methyl-2H-pyrrole-5-carbonyl)amino]-4-oxoheptanoic acid is sourced from PubChem (CID 59912911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).