2-methyl-2-[[(2S,3S)-3-methyl-2-[[2-oxo-4-phenyl-3-[(2-phenylacetyl)amino]butanoyl]amino]pentanoyl]amino]propanoic acid

C28H35N3O6 — CID 138480863

About 2-methyl-2-[[(2S,3S)-3-methyl-2-[[2-oxo-4-phenyl-3-[(2-phenylacetyl)amino]butanoyl]amino]pentanoyl]amino]propanoic acid

2-methyl-2-[[(2S,3S)-3-methyl-2-[[2-oxo-4-phenyl-3-[(2-phenylacetyl)amino]butanoyl]amino]pentanoyl]amino]propanoic acid (PubChem CID 138480863) has the molecular formula C28H35N3O6 and a molecular weight of 509.60 g/mol. Its IUPAC name is 2-methyl-2-[[(2S,3S)-3-methyl-2-[[2-oxo-4-phenyl-3-[(2-phenylacetyl)amino]butanoyl]amino]pentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[[(2S,3S)-3-methyl-2-[[2-oxo-4-phenyl-3-[(2-phenylacetyl)amino]butanoyl]amino]pentanoyl]amino]propanoic acid
• PubChem CID: 138480863
• Molecular Formula: C28H35N3O6
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.25
• IUPAC Name: 2-methyl-2-[[(2S,3S)-3-methyl-2-[[2-oxo-4-phenyl-3-[(2-phenylacetyl)amino]butanoyl]amino]pentanoyl]amino]propanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)C(=O)C(Cc1ccccc1)NC(=O)Cc1ccccc1)C(=O)NC(C)(C)C(=O)O
• InChI: InChI=1S/C28H35N3O6/c1-5-18(2)23(25(34)31-28(3,4)27(36)37)30-26(35)24(33)21(16-19-12-8-6-9-13-19)29-22(32)17-20-14-10-7-11-15-20/h6-15,18,21,23H,5,16-17H2,1-4H3,(H,29,32)(H,30,35)(H,31,34)(H,36,37)/t18-,21?,23-/m0/s1
• InChIKey: PIVBGOLFVVPRPA-IAZWUMQMSA-N
• XLogP: 2.04
• TPSA: 141.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[(2S,3S)-3-methyl-2-[[2-oxo-4-phenyl-3-[(2-phenylacetyl)amino]butanoyl]amino]pentanoyl]amino]propanoic acid?

The IUPAC name of 2-methyl-2-[[(2S,3S)-3-methyl-2-[[2-oxo-4-phenyl-3-[(2-phenylacetyl)amino]butanoyl]amino]pentanoyl]amino]propanoic acid (CID 138480863) is 2-methyl-2-[[(2S,3S)-3-methyl-2-[[2-oxo-4-phenyl-3-[(2-phenylacetyl)amino]butanoyl]amino]pentanoyl]amino]propanoic acid.

What is the SMILES notation for 2-methyl-2-[[(2S,3S)-3-methyl-2-[[2-oxo-4-phenyl-3-[(2-phenylacetyl)amino]butanoyl]amino]pentanoyl]amino]propanoic acid?

The canonical SMILES for 2-methyl-2-[[(2S,3S)-3-methyl-2-[[2-oxo-4-phenyl-3-[(2-phenylacetyl)amino]butanoyl]amino]pentanoyl]amino]propanoic acid is CC[C@H](C)[C@H](NC(=O)C(=O)C(Cc1ccccc1)NC(=O)Cc1ccccc1)C(=O)NC(C)(C)C(=O)O.

What is the InChIKey of 2-methyl-2-[[(2S,3S)-3-methyl-2-[[2-oxo-4-phenyl-3-[(2-phenylacetyl)amino]butanoyl]amino]pentanoyl]amino]propanoic acid?

The InChIKey is PIVBGOLFVVPRPA-IAZWUMQMSA-N. The full InChI is InChI=1S/C28H35N3O6/c1-5-18(2)23(25(34)31-28(3,4)27(36)37)30-26(35)24(33)21(16-19-12-8-6-9-13-19)29-22(32)17-20-14-10-7-11-15-20/h6-15,18,21,23H,5,16-17H2,1-4H3,(H,29,32)(H,30,35)(H,31,34)(H,36,37)/t18-,21?,23-/m0/s1.

What are the key properties of 2-methyl-2-[[(2S,3S)-3-methyl-2-[[2-oxo-4-phenyl-3-[(2-phenylacetyl)amino]butanoyl]amino]pentanoyl]amino]propanoic acid?

2-methyl-2-[[(2S,3S)-3-methyl-2-[[2-oxo-4-phenyl-3-[(2-phenylacetyl)amino]butanoyl]amino]pentanoyl]amino]propanoic acid has a molecular weight of 509.60 g/mol, XLogP of 2.04, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[[(2S,3S)-3-methyl-2-[[2-oxo-4-phenyl-3-[(2-phenylacetyl)amino]butanoyl]amino]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 138480863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).