2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]phenyl]carbamate

C42H64Cl2N4O12 — CID 121348131

About 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]phenyl]carbamate

2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]phenyl]carbamate (PubChem CID 121348131) has the molecular formula C42H64Cl2N4O12 and a molecular weight of 887.90 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]phenyl]carbamate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]phenyl]carbamate
• PubChem CID: 121348131
• Molecular Formula: C42H64Cl2N4O12
• Molecular Weight: 887.90 g/mol
• Exact Mass: 886.39
• IUPAC Name: 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]phenyl]carbamate
• SMILES: COCCOCCOCCOCCOCCOCCOCCOC(=O)N(c1cccc([C@@H](CN2CC[C@H](O)C2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)c1)[C@H](C(N)=O)C(C)C
• InChI: InChI=1S/C42H64Cl2N4O12/c1-31(2)40(41(45)51)48(42(52)60-25-24-59-23-22-58-21-20-57-19-18-56-17-16-55-15-14-54-13-12-53-4)34-7-5-6-33(28-34)38(30-47-11-10-35(49)29-47)46(3)39(50)27-32-8-9-36(43)37(44)26-32/h5-9,26,28,31,35,38,40,49H,10-25,27,29-30H2,1-4H3,(H2,45,51)/t35-,38+,40-/m0/s1
• InChIKey: OBMFRIGFOUPKCJ-RCXJTLEZSA-N
• XLogP: 4.00
• TPSA: 181.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.90
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]phenyl]carbamate?

The IUPAC name of 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]phenyl]carbamate (CID 121348131) is 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]phenyl]carbamate.

What is the SMILES notation for 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]phenyl]carbamate?

The canonical SMILES for 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]phenyl]carbamate is COCCOCCOCCOCCOCCOCCOCCOC(=O)N(c1cccc([C@@H](CN2CC[C@H](O)C2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)c1)[C@H](C(N)=O)C(C)C.

What is the InChIKey of 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]phenyl]carbamate?

The InChIKey is OBMFRIGFOUPKCJ-RCXJTLEZSA-N. The full InChI is InChI=1S/C42H64Cl2N4O12/c1-31(2)40(41(45)51)48(42(52)60-25-24-59-23-22-58-21-20-57-19-18-56-17-16-55-15-14-54-13-12-53-4)34-7-5-6-33(28-34)38(30-47-11-10-35(49)29-47)46(3)39(50)27-32-8-9-36(43)37(44)26-32/h5-9,26,28,31,35,38,40,49H,10-25,27,29-30H2,1-4H3,(H2,45,51)/t35-,38+,40-/m0/s1.

What are the key properties of 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]phenyl]carbamate?

2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]phenyl]carbamate has a molecular weight of 887.90 g/mol, XLogP of 4.00, 31 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]phenyl]carbamate is sourced from PubChem (CID 121348131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).