(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylbutanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-N-[(2S)-1,1-dimethoxyhexan-2-yl]-4-methylpentanamide

C44H76N6O9 — CID 70286418

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylbutanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-N-[(2S)-1,1-dimethoxyhexan-2-yl]-4-methylpentanamide

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylbutanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-N-[(2S)-1,1-dimethoxyhexan-2-yl]-4-methylpentanamide (PubChem CID 70286418) has the molecular formula C44H76N6O9 and a molecular weight of 833.12 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylbutanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-N-[(2S)-1,1-dimethoxyhexan-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylbutanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-N-[(2S)-1,1-dimethoxyhexan-2-yl]-4-methylpentanamide
• PubChem CID: 70286418
• Molecular Formula: C44H76N6O9
• Molecular Weight: 833.12 g/mol
• Exact Mass: 832.57
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylbutanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-N-[(2S)-1,1-dimethoxyhexan-2-yl]-4-methylpentanamide
• SMILES: CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](NC(=O)[C@H](COC(C)(C)C)NC(C)=O)C(C)C)C(C)(C)C)C(OC)OC
• InChI: InChI=1S/C44H76N6O9/c1-16-17-22-31(42(57-14)58-15)46-37(52)32(23-26(2)3)48-41(56)36(43(8,9)10)50-38(53)33(24-30-21-19-18-20-28(30)6)47-40(55)35(27(4)5)49-39(54)34(45-29(7)51)25-59-44(11,12)13/h18-21,26-27,31-36,42H,16-17,22-25H2,1-15H3,(H,45,51)(H,46,52)(H,47,55)(H,48,56)(H,49,54)(H,50,53)/t31-,32-,33-,34-,35+,36+/m0/s1
• InChIKey: AGJGPCQKJMZJQW-GFWDPPTMSA-N
• XLogP: 3.84
• TPSA: 202.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.12
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylbutanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-N-[(2S)-1,1-dimethoxyhexan-2-yl]-4-methylpentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylbutanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-N-[(2S)-1,1-dimethoxyhexan-2-yl]-4-methylpentanamide (CID 70286418) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylbutanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-N-[(2S)-1,1-dimethoxyhexan-2-yl]-4-methylpentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylbutanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-N-[(2S)-1,1-dimethoxyhexan-2-yl]-4-methylpentanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylbutanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-N-[(2S)-1,1-dimethoxyhexan-2-yl]-4-methylpentanamide is CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](NC(=O)[C@H](COC(C)(C)C)NC(C)=O)C(C)C)C(C)(C)C)C(OC)OC.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylbutanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-N-[(2S)-1,1-dimethoxyhexan-2-yl]-4-methylpentanamide?

The InChIKey is AGJGPCQKJMZJQW-GFWDPPTMSA-N. The full InChI is InChI=1S/C44H76N6O9/c1-16-17-22-31(42(57-14)58-15)46-37(52)32(23-26(2)3)48-41(56)36(43(8,9)10)50-38(53)33(24-30-21-19-18-20-28(30)6)47-40(55)35(27(4)5)49-39(54)34(45-29(7)51)25-59-44(11,12)13/h18-21,26-27,31-36,42H,16-17,22-25H2,1-15H3,(H,45,51)(H,46,52)(H,47,55)(H,48,56)(H,49,54)(H,50,53)/t31-,32-,33-,34-,35+,36+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylbutanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-N-[(2S)-1,1-dimethoxyhexan-2-yl]-4-methylpentanamide?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylbutanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-N-[(2S)-1,1-dimethoxyhexan-2-yl]-4-methylpentanamide has a molecular weight of 833.12 g/mol, XLogP of 3.84, 24 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylbutanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-N-[(2S)-1,1-dimethoxyhexan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 70286418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).