2-[[3-[[(2S)-1-[2-[[3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid

C25H35N7O8 — CID 142953192

About 2-[[3-[[(2S)-1-[2-[[3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid

2-[[3-[[(2S)-1-[2-[[3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid (PubChem CID 142953192) has the molecular formula C25H35N7O8 and a molecular weight of 561.60 g/mol. Its IUPAC name is 2-[[3-[[(2S)-1-[2-[[3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[3-[[(2S)-1-[2-[[3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid
• PubChem CID: 142953192
• Molecular Formula: C25H35N7O8
• Molecular Weight: 561.60 g/mol
• Exact Mass: 561.25
• IUPAC Name: 2-[[3-[[(2S)-1-[2-[[3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid
• SMILES: CCCC(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)C(NC(=O)c1cnccn1)C(C)C)C(=O)C(=O)NCC(=O)O
• InChI: InChI=1S/C25H35N7O8/c1-4-6-15(21(36)25(40)29-13-19(34)35)30-23(38)17-7-5-10-32(17)18(33)12-28-24(39)20(14(2)3)31-22(37)16-11-26-8-9-27-16/h8-9,11,14-15,17,20H,4-7,10,12-13H2,1-3H3,(H,28,39)(H,29,40)(H,30,38)(H,31,37)(H,34,35)/t15?,17-,20?/m0/s1
• InChIKey: KISDIAWPPGBCHL-CMVHYPBASA-N
• XLogP: -1.61
• TPSA: 216.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.60
LogP ≤ 5	-1.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[3-[[(2S)-1-[2-[[3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid (CID 142953192) is 2-[[3-[[(2S)-1-[2-[[3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid.

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

The canonical SMILES for 2-[[3-[[(2S)-1-[2-[[3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid is CCCC(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)C(NC(=O)c1cnccn1)C(C)C)C(=O)C(=O)NCC(=O)O.

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

The InChIKey is KISDIAWPPGBCHL-CMVHYPBASA-N. The full InChI is InChI=1S/C25H35N7O8/c1-4-6-15(21(36)25(40)29-13-19(34)35)30-23(38)17-7-5-10-32(17)18(33)12-28-24(39)20(14(2)3)31-22(37)16-11-26-8-9-27-16/h8-9,11,14-15,17,20H,4-7,10,12-13H2,1-3H3,(H,28,39)(H,29,40)(H,30,38)(H,31,37)(H,34,35)/t15?,17-,20?/m0/s1.

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

2-[[3-[[(2S)-1-[2-[[3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid has a molecular weight of 561.60 g/mol, XLogP of -1.61, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[(2S)-1-[2-[[3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid is sourced from PubChem (CID 142953192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).