(3R,4R)-3-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]amino]-1-N-naphthalen-2-ylpyrrolidine-1,3-dicarboxamide

C41H51N9O7 — CID 70293857

About (3R,4R)-3-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]amino]-1-N-naphthalen-2-ylpyrrolidine-1,3-dicarboxamide

(3R,4R)-3-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]amino]-1-N-naphthalen-2-ylpyrrolidine-1,3-dicarboxamide (PubChem CID 70293857) has the molecular formula C41H51N9O7 and a molecular weight of 781.92 g/mol. Its IUPAC name is (3R,4R)-3-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]amino]-1-N-naphthalen-2-ylpyrrolidine-1,3-dicarboxamide.

Molecular Properties

• Compound Name: (3R,4R)-3-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]amino]-1-N-naphthalen-2-ylpyrrolidine-1,3-dicarboxamide
• PubChem CID: 70293857
• Molecular Formula: C41H51N9O7
• Molecular Weight: 781.92 g/mol
• Exact Mass: 781.39
• IUPAC Name: (3R,4R)-3-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]amino]-1-N-naphthalen-2-ylpyrrolidine-1,3-dicarboxamide
• SMILES: CC[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)N[C@H]1CN(C(=O)Nc2ccc3ccccc3c2)C[C@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(N)=O
• InChI: InChI=1S/C41H51N9O7/c1-2-30(46-40(56)34(26-12-4-3-5-13-26)49-39(55)32-21-43-17-18-44-32)38(54)48-33-23-50(41(57)45-28-16-15-25-11-6-7-14-27(25)20-28)22-29(33)37(53)47-31(35(51)36(42)52)19-24-9-8-10-24/h6-7,11,14-18,20-21,24,26,29-31,33-34H,2-5,8-10,12-13,19,22-23H2,1H3,(H2,42,52)(H,45,57)(H,46,56)(H,47,53)(H,48,54)(H,49,55)/t29-,30+,31+,33+,34+/m1/s1
• InChIKey: FHLNAEPOWBVZDB-AZTHASGVSA-N
• XLogP: 2.58
• TPSA: 234.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.92
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	6
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 (3R,4R)-3-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]amino]-1-N-naphthalen-2-ylpyrrolidine-1,3-dicarboxamide?

The IUPAC name of (3R,4R)-3-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]amino]-1-N-naphthalen-2-ylpyrrolidine-1,3-dicarboxamide (CID 70293857) is (3R,4R)-3-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]amino]-1-N-naphthalen-2-ylpyrrolidine-1,3-dicarboxamide.

What is the SMILES notation for (3R,4R)-3-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]amino]-1-N-naphthalen-2-ylpyrrolidine-1,3-dicarboxamide?

The canonical SMILES for (3R,4R)-3-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]amino]-1-N-naphthalen-2-ylpyrrolidine-1,3-dicarboxamide is CC[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)N[C@H]1CN(C(=O)Nc2ccc3ccccc3c2)C[C@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(N)=O.

What is the InChIKey of (3R,4R)-3-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]amino]-1-N-naphthalen-2-ylpyrrolidine-1,3-dicarboxamide?

The InChIKey is FHLNAEPOWBVZDB-AZTHASGVSA-N. The full InChI is InChI=1S/C41H51N9O7/c1-2-30(46-40(56)34(26-12-4-3-5-13-26)49-39(55)32-21-43-17-18-44-32)38(54)48-33-23-50(41(57)45-28-16-15-25-11-6-7-14-27(25)20-28)22-29(33)37(53)47-31(35(51)36(42)52)19-24-9-8-10-24/h6-7,11,14-18,20-21,24,26,29-31,33-34H,2-5,8-10,12-13,19,22-23H2,1H3,(H2,42,52)(H,45,57)(H,46,56)(H,47,53)(H,48,54)(H,49,55)/t29-,30+,31+,33+,34+/m1/s1.

What are the key properties of (3R,4R)-3-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]amino]-1-N-naphthalen-2-ylpyrrolidine-1,3-dicarboxamide?

(3R,4R)-3-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]amino]-1-N-naphthalen-2-ylpyrrolidine-1,3-dicarboxamide has a molecular weight of 781.92 g/mol, XLogP of 2.58, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]amino]-1-N-naphthalen-2-ylpyrrolidine-1,3-dicarboxamide is sourced from PubChem (CID 70293857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).