(2S)-2-[[3-[[(2S,3R)-3-ethenyl-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid

C37H49N7O8 — CID 11193406

About (2S)-2-[[3-[[(2S,3R)-3-ethenyl-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[3-[[(2S,3R)-3-ethenyl-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid (PubChem CID 11193406) has the molecular formula C37H49N7O8 and a molecular weight of 719.84 g/mol. Its IUPAC name is (2S)-2-[[3-[[(2S,3R)-3-ethenyl-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[3-[[(2S,3R)-3-ethenyl-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 11193406
• Molecular Formula: C37H49N7O8
• Molecular Weight: 719.84 g/mol
• Exact Mass: 719.36
• IUPAC Name: (2S)-2-[[3-[[(2S,3R)-3-ethenyl-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid
• SMILES: C=C[C@H]1CCN(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c2cnccn2)C(C)C)C(C)C)[C@@H]1C(=O)NC(CCC)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C37H49N7O8/c1-7-12-25(31(45)35(49)41-26(37(51)52)19-23-13-10-9-11-14-23)40-34(48)30-24(8-2)15-18-44(30)36(50)29(22(5)6)43-33(47)28(21(3)4)42-32(46)27-20-38-16-17-39-27/h8-11,13-14,16-17,20-22,24-26,28-30H,2,7,12,15,18-19H2,1,3-6H3,(H,40,48)(H,41,49)(H,42,46)(H,43,47)(H,51,52)/t24-,25?,26-,28-,29-,30-/m0/s1
• InChIKey: BSFUFZZWOKAKNI-RQDTZXEHSA-N
• XLogP: 1.44
• TPSA: 216.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	719.84
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[[(2S,3R)-3-ethenyl-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[3-[[(2S,3R)-3-ethenyl-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid (CID 11193406) is (2S)-2-[[3-[[(2S,3R)-3-ethenyl-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[3-[[(2S,3R)-3-ethenyl-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[3-[[(2S,3R)-3-ethenyl-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid is C=C[C@H]1CCN(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c2cnccn2)C(C)C)C(C)C)[C@@H]1C(=O)NC(CCC)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[3-[[(2S,3R)-3-ethenyl-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is BSFUFZZWOKAKNI-RQDTZXEHSA-N. The full InChI is InChI=1S/C37H49N7O8/c1-7-12-25(31(45)35(49)41-26(37(51)52)19-23-13-10-9-11-14-23)40-34(48)30-24(8-2)15-18-44(30)36(50)29(22(5)6)43-33(47)28(21(3)4)42-32(46)27-20-38-16-17-39-27/h8-11,13-14,16-17,20-22,24-26,28-30H,2,7,12,15,18-19H2,1,3-6H3,(H,40,48)(H,41,49)(H,42,46)(H,43,47)(H,51,52)/t24-,25?,26-,28-,29-,30-/m0/s1.

What are the key properties of (2S)-2-[[3-[[(2S,3R)-3-ethenyl-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[3-[[(2S,3R)-3-ethenyl-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 719.84 g/mol, XLogP of 1.44, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3-[[(2S,3R)-3-ethenyl-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 11193406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).