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

C38H51N7O8 — CID 11388536

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

(2S)-2-[[3-[[(2S,3R)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3-prop-1-en-2-ylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid (PubChem CID 11388536) has the molecular formula C38H51N7O8 and a molecular weight of 733.87 g/mol. Its IUPAC name is (2S)-2-[[3-[[(2S,3R)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3-prop-1-en-2-ylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[3-[[(2S,3R)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3-prop-1-en-2-ylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 11388536
• Molecular Formula: C38H51N7O8
• Molecular Weight: 733.87 g/mol
• Exact Mass: 733.38
• IUPAC Name: (2S)-2-[[3-[[(2S,3R)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3-prop-1-en-2-ylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid
• SMILES: C=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/C38H51N7O8/c1-8-12-26(32(46)36(50)42-27(38(52)53)19-24-13-10-9-11-14-24)41-35(49)31-25(21(2)3)15-18-45(31)37(51)30(23(6)7)44-34(48)29(22(4)5)43-33(47)28-20-39-16-17-40-28/h9-11,13-14,16-17,20,22-23,25-27,29-31H,2,8,12,15,18-19H2,1,3-7H3,(H,41,49)(H,42,50)(H,43,47)(H,44,48)(H,52,53)/t25-,26?,27+,29+,30+,31+/m1/s1
• InChIKey: GVXJTIKOYFYNJP-GMWSOIOOSA-N
• XLogP: 1.83
• TPSA: 216.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	733.87
LogP ≤ 5	1.83
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)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3-prop-1-en-2-ylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[3-[[(2S,3R)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3-prop-1-en-2-ylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid (CID 11388536) is (2S)-2-[[3-[[(2S,3R)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3-prop-1-en-2-ylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid.

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

The canonical SMILES for (2S)-2-[[3-[[(2S,3R)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3-prop-1-en-2-ylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid is C=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)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3-prop-1-en-2-ylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is GVXJTIKOYFYNJP-GMWSOIOOSA-N. The full InChI is InChI=1S/C38H51N7O8/c1-8-12-26(32(46)36(50)42-27(38(52)53)19-24-13-10-9-11-14-24)41-35(49)31-25(21(2)3)15-18-45(31)37(51)30(23(6)7)44-34(48)29(22(4)5)43-33(47)28-20-39-16-17-40-28/h9-11,13-14,16-17,20,22-23,25-27,29-31H,2,8,12,15,18-19H2,1,3-7H3,(H,41,49)(H,42,50)(H,43,47)(H,44,48)(H,52,53)/t25-,26?,27+,29+,30+,31+/m1/s1.

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

(2S)-2-[[3-[[(2S,3R)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3-prop-1-en-2-ylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 733.87 g/mol, XLogP of 1.83, 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)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3-prop-1-en-2-ylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 11388536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).