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

C32H39F3N4O7 — CID 138480847

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

2-methyl-2-[[(3S)-3-methyl-2-[[2-oxo-3-[[(2S)-2-[(2-phenylacetyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoic acid (PubChem CID 138480847) has the molecular formula C32H39F3N4O7 and a molecular weight of 648.68 g/mol. Its IUPAC name is 2-methyl-2-[[(3S)-3-methyl-2-[[2-oxo-3-[[(2S)-2-[(2-phenylacetyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[[(3S)-3-methyl-2-[[2-oxo-3-[[(2S)-2-[(2-phenylacetyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoic acid
• PubChem CID: 138480847
• Molecular Formula: C32H39F3N4O7
• Molecular Weight: 648.68 g/mol
• Exact Mass: 648.28
• IUPAC Name: 2-methyl-2-[[(3S)-3-methyl-2-[[2-oxo-3-[[(2S)-2-[(2-phenylacetyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoic acid
• SMILES: CC[C@H](C)C(NC(=O)C(=O)C(C)NC(=O)[C@H](Cc1cccc(C(F)(F)F)c1)NC(=O)Cc1ccccc1)C(=O)NC(C)(C)C(=O)O
• InChI: InChI=1S/C32H39F3N4O7/c1-6-18(2)25(28(43)39-31(4,5)30(45)46)38-29(44)26(41)19(3)36-27(42)23(37-24(40)17-20-11-8-7-9-12-20)16-21-13-10-14-22(15-21)32(33,34)35/h7-15,18-19,23,25H,6,16-17H2,1-5H3,(H,36,42)(H,37,40)(H,38,44)(H,39,43)(H,45,46)/t18-,19?,23-,25?/m0/s1
• InChIKey: WIORIPNSCHKRCT-GCZRHQKFSA-N
• XLogP: 2.56
• TPSA: 170.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.68
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methyl-2-[[(3S)-3-methyl-2-[[2-oxo-3-[[(2S)-2-[(2-phenylacetyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoic acid (CID 138480847) is 2-methyl-2-[[(3S)-3-methyl-2-[[2-oxo-3-[[(2S)-2-[(2-phenylacetyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoic acid.

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

The canonical SMILES for 2-methyl-2-[[(3S)-3-methyl-2-[[2-oxo-3-[[(2S)-2-[(2-phenylacetyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoic acid is CC[C@H](C)C(NC(=O)C(=O)C(C)NC(=O)[C@H](Cc1cccc(C(F)(F)F)c1)NC(=O)Cc1ccccc1)C(=O)NC(C)(C)C(=O)O.

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

The InChIKey is WIORIPNSCHKRCT-GCZRHQKFSA-N. The full InChI is InChI=1S/C32H39F3N4O7/c1-6-18(2)25(28(43)39-31(4,5)30(45)46)38-29(44)26(41)19(3)36-27(42)23(37-24(40)17-20-11-8-7-9-12-20)16-21-13-10-14-22(15-21)32(33,34)35/h7-15,18-19,23,25H,6,16-17H2,1-5H3,(H,36,42)(H,37,40)(H,38,44)(H,39,43)(H,45,46)/t18-,19?,23-,25?/m0/s1.

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

2-methyl-2-[[(3S)-3-methyl-2-[[2-oxo-3-[[(2S)-2-[(2-phenylacetyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoic acid has a molecular weight of 648.68 g/mol, XLogP of 2.56, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[[(3S)-3-methyl-2-[[2-oxo-3-[[(2S)-2-[(2-phenylacetyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 138480847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).