(2S)-N-benzyl-4-methyl-2-[[2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetyl]amino]pentanamide

C25H31N3O3 — CID 7073653

IUPAC(2S)-N-benzyl-4-methyl-2-[[2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetyl]amino]pentanamide
SMILESCC(C)C[C@H](NC(=O)CN1C[C@@H](c2ccccc2)CC1=O)C(=O)NCc1ccccc1
InChIInChI=1S/C25H31N3O3/c1-18(2)13-22(25(31)26-15-19-9-5-3-6-10-19)27-23(29)17-28-16-21(14-24(28)30)20-11-7-4-8-12-20/h3-12,18,21-22H,13-17H2,1-2H3,(H,26,31)(H,27,29)/t21-,22-/m0/s1
InChIKeyXVGQFLOKUNMPIH-VXKWHMMOSA-N
MW421.54 g/mol
LogP2.85
Rot. Bonds9

About (2S)-N-benzyl-4-methyl-2-[[2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetyl]amino]pentanamide

(2S)-N-benzyl-4-methyl-2-[[2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetyl]amino]pentanamide (PubChem CID 7073653) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is (2S)-N-benzyl-4-methyl-2-[[2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-4-methyl-2-[[2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetyl]amino]pentanamide
PubChem CID7073653
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name(2S)-N-benzyl-4-methyl-2-[[2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetyl]amino]pentanamide
SMILESCC(C)C[C@H](NC(=O)CN1C[C@@H](c2ccccc2)CC1=O)C(=O)NCc1ccccc1
InChIInChI=1S/C25H31N3O3/c1-18(2)13-22(25(31)26-15-19-9-5-3-6-10-19)27-23(29)17-28-16-21(14-24(28)30)20-11-7-4-8-12-20/h3-12,18,21-22H,13-17H2,1-2H3,(H,26,31)(H,27,29)/t21-,22-/m0/s1
InChIKeyXVGQFLOKUNMPIH-VXKWHMMOSA-N
XLogP2.85
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-4-methyl-2-[[2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetyl]amino]pentanamide?
The IUPAC name of (2S)-N-benzyl-4-methyl-2-[[2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetyl]amino]pentanamide (CID 7073653) is (2S)-N-benzyl-4-methyl-2-[[2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-benzyl-4-methyl-2-[[2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetyl]amino]pentanamide?
The canonical SMILES for (2S)-N-benzyl-4-methyl-2-[[2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetyl]amino]pentanamide is CC(C)C[C@H](NC(=O)CN1C[C@@H](c2ccccc2)CC1=O)C(=O)NCc1ccccc1.
What is the InChIKey of (2S)-N-benzyl-4-methyl-2-[[2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetyl]amino]pentanamide?
The InChIKey is XVGQFLOKUNMPIH-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-18(2)13-22(25(31)26-15-19-9-5-3-6-10-19)27-23(29)17-28-16-21(14-24(28)30)20-11-7-4-8-12-20/h3-12,18,21-22H,13-17H2,1-2H3,(H,26,31)(H,27,29)/t21-,22-/m0/s1.
What are the key properties of (2S)-N-benzyl-4-methyl-2-[[2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetyl]amino]pentanamide?
(2S)-N-benzyl-4-methyl-2-[[2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetyl]amino]pentanamide has a molecular weight of 421.54 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-4-methyl-2-[[2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetyl]amino]pentanamide is sourced from PubChem (CID 7073653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).