3-[[(2S)-2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid

C28H38N2O5 — CID 24901429

IUPAC3-[[(2S)-2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid
SMILESCC(C)C[C@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)NC(Cc1ccccc1)C(=O)C(=O)O
InChIInChI=1S/C28H38N2O5/c1-17(2)8-23(26(33)30-22(25(32)27(34)35)12-18-6-4-3-5-7-18)29-24(31)16-28-13-19-9-20(14-28)11-21(10-19)15-28/h3-7,17,19-23H,8-16H2,1-2H3,(H,29,31)(H,30,33)(H,34,35)/t19?,20?,21?,22?,23-,28?/m0/s1
InChIKeyRBJNNOANVBIZFR-ROHOOUGSSA-N
MW482.62 g/mol
LogP3.51
Rot. Bonds11

About 3-[[(2S)-2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid

3-[[(2S)-2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid (PubChem CID 24901429) has the molecular formula C28H38N2O5 and a molecular weight of 482.62 g/mol. Its IUPAC name is 3-[[(2S)-2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid
PubChem CID24901429
Molecular FormulaC28H38N2O5
Molecular Weight482.62 g/mol
Exact Mass482.28
IUPAC Name3-[[(2S)-2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid
SMILESCC(C)C[C@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)NC(Cc1ccccc1)C(=O)C(=O)O
InChIInChI=1S/C28H38N2O5/c1-17(2)8-23(26(33)30-22(25(32)27(34)35)12-18-6-4-3-5-7-18)29-24(31)16-28-13-19-9-20(14-28)11-21(10-19)15-28/h3-7,17,19-23H,8-16H2,1-2H3,(H,29,31)(H,30,33)(H,34,35)/t19?,20?,21?,22?,23-,28?/m0/s1
InChIKeyRBJNNOANVBIZFR-ROHOOUGSSA-N
XLogP3.51
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid?
The IUPAC name of 3-[[(2S)-2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid (CID 24901429) is 3-[[(2S)-2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid.
What is the SMILES notation for 3-[[(2S)-2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid?
The canonical SMILES for 3-[[(2S)-2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid is CC(C)C[C@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)NC(Cc1ccccc1)C(=O)C(=O)O.
What is the InChIKey of 3-[[(2S)-2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid?
The InChIKey is RBJNNOANVBIZFR-ROHOOUGSSA-N. The full InChI is InChI=1S/C28H38N2O5/c1-17(2)8-23(26(33)30-22(25(32)27(34)35)12-18-6-4-3-5-7-18)29-24(31)16-28-13-19-9-20(14-28)11-21(10-19)15-28/h3-7,17,19-23H,8-16H2,1-2H3,(H,29,31)(H,30,33)(H,34,35)/t19?,20?,21?,22?,23-,28?/m0/s1.
What are the key properties of 3-[[(2S)-2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid?
3-[[(2S)-2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid has a molecular weight of 482.62 g/mol, XLogP of 3.51, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid is sourced from PubChem (CID 24901429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).