1-[[[(3S)-3-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2,2-dimethylbutanoyl]-methylamino]-naphthalen-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid

C36H45N7O6 — CID 69167359

About 1-[[[(3S)-3-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2,2-dimethylbutanoyl]-methylamino]-naphthalen-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid

1-[[[(3S)-3-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2,2-dimethylbutanoyl]-methylamino]-naphthalen-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 69167359) has the molecular formula C36H45N7O6 and a molecular weight of 671.80 g/mol. Its IUPAC name is 1-[[[(3S)-3-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2,2-dimethylbutanoyl]-methylamino]-naphthalen-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[[(3S)-3-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2,2-dimethylbutanoyl]-methylamino]-naphthalen-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 69167359
• Molecular Formula: C36H45N7O6
• Molecular Weight: 671.80 g/mol
• Exact Mass: 671.34
• IUPAC Name: 1-[[[(3S)-3-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2,2-dimethylbutanoyl]-methylamino]-naphthalen-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid
• SMILES: C[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C(=O)N(C)N(C(=O)N1CCC(C(=O)O)C1)c1ccc2ccccc2c1
• InChI: InChI=1S/C36H45N7O6/c1-23(39-32(45)30(25-11-6-5-7-12-25)40-31(44)29-21-37-17-18-38-29)36(2,3)34(48)41(4)43(35(49)42-19-16-27(22-42)33(46)47)28-15-14-24-10-8-9-13-26(24)20-28/h8-10,13-15,17-18,20-21,23,25,27,30H,5-7,11-12,16,19,22H2,1-4H3,(H,39,45)(H,40,44)(H,46,47)/t23-,27?,30-/m0/s1
• InChIKey: YHRGJOMYVMZDCP-BWWCTZRNSA-N
• XLogP: 4.25
• TPSA: 165.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.80
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[[(3S)-3-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2,2-dimethylbutanoyl]-methylamino]-naphthalen-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of 1-[[[(3S)-3-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2,2-dimethylbutanoyl]-methylamino]-naphthalen-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 69167359) is 1-[[[(3S)-3-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2,2-dimethylbutanoyl]-methylamino]-naphthalen-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 1-[[[(3S)-3-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2,2-dimethylbutanoyl]-methylamino]-naphthalen-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 1-[[[(3S)-3-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2,2-dimethylbutanoyl]-methylamino]-naphthalen-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid is C[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C(=O)N(C)N(C(=O)N1CCC(C(=O)O)C1)c1ccc2ccccc2c1.

What is the InChIKey of 1-[[[(3S)-3-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2,2-dimethylbutanoyl]-methylamino]-naphthalen-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid?

The InChIKey is YHRGJOMYVMZDCP-BWWCTZRNSA-N. The full InChI is InChI=1S/C36H45N7O6/c1-23(39-32(45)30(25-11-6-5-7-12-25)40-31(44)29-21-37-17-18-38-29)36(2,3)34(48)41(4)43(35(49)42-19-16-27(22-42)33(46)47)28-15-14-24-10-8-9-13-26(24)20-28/h8-10,13-15,17-18,20-21,23,25,27,30H,5-7,11-12,16,19,22H2,1-4H3,(H,39,45)(H,40,44)(H,46,47)/t23-,27?,30-/m0/s1.

What are the key properties of 1-[[[(3S)-3-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2,2-dimethylbutanoyl]-methylamino]-naphthalen-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid?

1-[[[(3S)-3-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2,2-dimethylbutanoyl]-methylamino]-naphthalen-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 671.80 g/mol, XLogP of 4.25, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[[(3S)-3-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2,2-dimethylbutanoyl]-methylamino]-naphthalen-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 69167359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).