2-methoxyethyl (3S)-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(2-methoxyethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

C47H59N7O8 — CID 58421438

About 2-methoxyethyl (3S)-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(2-methoxyethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

2-methoxyethyl (3S)-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(2-methoxyethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 58421438) has the molecular formula C47H59N7O8 and a molecular weight of 850.03 g/mol. Its IUPAC name is 2-methoxyethyl (3S)-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(2-methoxyethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: 2-methoxyethyl (3S)-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(2-methoxyethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• PubChem CID: 58421438
• Molecular Formula: C47H59N7O8
• Molecular Weight: 850.03 g/mol
• Exact Mass: 849.44
• IUPAC Name: 2-methoxyethyl (3S)-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(2-methoxyethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• SMILES: COCCOC(=O)C[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OCCOC)C(C)C)[nH]c5c4)cc3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C47H59N7O8/c1-28(2)34(27-41(55)61-23-21-59-5)45(56)53-19-7-9-39(53)43-48-35-17-15-32(25-37(35)50-43)30-11-13-31(14-12-30)33-16-18-36-38(26-33)51-44(49-36)40-10-8-20-54(40)46(57)42(29(3)4)52-47(58)62-24-22-60-6/h11-18,25-26,28-29,34,39-40,42H,7-10,19-24,27H2,1-6H3,(H,48,50)(H,49,51)(H,52,58)/t34-,39-,40-,42-/m0/s1
• InChIKey: RYWHSAWJDMNOOW-MIBPLORPSA-N
• XLogP: 7.35
• TPSA: 181.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.03
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (3S)-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(2-methoxyethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The IUPAC name of 2-methoxyethyl (3S)-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(2-methoxyethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 58421438) is 2-methoxyethyl (3S)-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(2-methoxyethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

What is the SMILES notation for 2-methoxyethyl (3S)-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(2-methoxyethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The canonical SMILES for 2-methoxyethyl (3S)-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(2-methoxyethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is COCCOC(=O)C[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OCCOC)C(C)C)[nH]c5c4)cc3)cc2[nH]1)C(C)C.

What is the InChIKey of 2-methoxyethyl (3S)-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(2-methoxyethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The InChIKey is RYWHSAWJDMNOOW-MIBPLORPSA-N. The full InChI is InChI=1S/C47H59N7O8/c1-28(2)34(27-41(55)61-23-21-59-5)45(56)53-19-7-9-39(53)43-48-35-17-15-32(25-37(35)50-43)30-11-13-31(14-12-30)33-16-18-36-38(26-33)51-44(49-36)40-10-8-20-54(40)46(57)42(29(3)4)52-47(58)62-24-22-60-6/h11-18,25-26,28-29,34,39-40,42H,7-10,19-24,27H2,1-6H3,(H,48,50)(H,49,51)(H,52,58)/t34-,39-,40-,42-/m0/s1.

What are the key properties of 2-methoxyethyl (3S)-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(2-methoxyethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

2-methoxyethyl (3S)-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(2-methoxyethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 850.03 g/mol, XLogP of 7.35, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (3S)-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(2-methoxyethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 58421438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).