[4-[[(2R,5S)-2-[4-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-methyl-5-[(6-methyl-5-oxoheptanoyl)amino]-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate

C82H149N3O30 — CID 158402199

About [4-[[(2R,5S)-2-[4-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-methyl-5-[(6-methyl-5-oxoheptanoyl)amino]-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate

[4-[[(2R,5S)-2-[4-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-methyl-5-[(6-methyl-5-oxoheptanoyl)amino]-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate (PubChem CID 158402199) has the molecular formula C82H149N3O30 and a molecular weight of 1657.09 g/mol. Its IUPAC name is [4-[[(2R,5S)-2-[4-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-methyl-5-[(6-methyl-5-oxoheptanoyl)amino]-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [4-[[(2R,5S)-2-[4-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-methyl-5-[(6-methyl-5-oxoheptanoyl)amino]-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate
• PubChem CID: 158402199
• Molecular Formula: C82H149N3O30
• Molecular Weight: 1657.09 g/mol
• Exact Mass: 1656.02
• IUPAC Name: [4-[[(2R,5S)-2-[4-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-methyl-5-[(6-methyl-5-oxoheptanoyl)amino]-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate
• SMILES: COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](CC(=O)[C@@H](NC(=O)CCCC(=O)C(C)C)C(C)C)C(=O)Nc1ccc(COC(=O)C(C)C)cc1
• InChI: InChI=1S/C82H149N3O30/c1-70(2)76(86)15-13-16-79(89)85-80(71(3)4)77(87)68-74(81(90)84-75-19-17-73(18-20-75)69-115-82(91)72(5)6)14-9-10-22-83-78(88)21-25-95-30-33-99-38-41-101-39-36-97-31-28-93-23-11-8-12-24-94-29-32-98-37-40-102-44-45-104-48-49-106-52-53-108-56-57-110-60-61-112-64-65-114-67-66-113-63-62-111-59-58-109-55-54-107-51-50-105-47-46-103-43-42-100-35-34-96-27-26-92-7/h17-20,70-72,74,80H,8-16,21-69H2,1-7H3,(H,83,88)(H,84,90)(H,85,89)/t74-,80+/m1/s1
• InChIKey: UESFFXRQSQMKAR-HTCWLZOISA-N
• XLogP: 6.29
• TPSA: 360.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 92
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1657.09
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-2-[4-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-methyl-5-[(6-methyl-5-oxoheptanoyl)amino]-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate?

The IUPAC name of [4-[[(2R,5S)-2-[4-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-methyl-5-[(6-methyl-5-oxoheptanoyl)amino]-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate (CID 158402199) is [4-[[(2R,5S)-2-[4-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-methyl-5-[(6-methyl-5-oxoheptanoyl)amino]-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate.

What is the SMILES notation for [4-[[(2R,5S)-2-[4-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-methyl-5-[(6-methyl-5-oxoheptanoyl)amino]-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate?

The canonical SMILES for [4-[[(2R,5S)-2-[4-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-methyl-5-[(6-methyl-5-oxoheptanoyl)amino]-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate is COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](CC(=O)[C@@H](NC(=O)CCCC(=O)C(C)C)C(C)C)C(=O)Nc1ccc(COC(=O)C(C)C)cc1.

What is the InChIKey of [4-[[(2R,5S)-2-[4-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-methyl-5-[(6-methyl-5-oxoheptanoyl)amino]-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate?

The InChIKey is UESFFXRQSQMKAR-HTCWLZOISA-N. The full InChI is InChI=1S/C82H149N3O30/c1-70(2)76(86)15-13-16-79(89)85-80(71(3)4)77(87)68-74(81(90)84-75-19-17-73(18-20-75)69-115-82(91)72(5)6)14-9-10-22-83-78(88)21-25-95-30-33-99-38-41-101-39-36-97-31-28-93-23-11-8-12-24-94-29-32-98-37-40-102-44-45-104-48-49-106-52-53-108-56-57-110-60-61-112-64-65-114-67-66-113-63-62-111-59-58-109-55-54-107-51-50-105-47-46-103-43-42-100-35-34-96-27-26-92-7/h17-20,70-72,74,80H,8-16,21-69H2,1-7H3,(H,83,88)(H,84,90)(H,85,89)/t74-,80+/m1/s1.

What are the key properties of [4-[[(2R,5S)-2-[4-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-methyl-5-[(6-methyl-5-oxoheptanoyl)amino]-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate?

[4-[[(2R,5S)-2-[4-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-methyl-5-[(6-methyl-5-oxoheptanoyl)amino]-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate has a molecular weight of 1657.09 g/mol, XLogP of 6.29, 92 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,5S)-2-[4-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-methyl-5-[(6-methyl-5-oxoheptanoyl)amino]-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate is sourced from PubChem (CID 158402199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).