methyl N-[1-[(2S)-2-[6-[4-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C45H56N8O10 — CID 129196596

About methyl N-[1-[(2S)-2-[6-[4-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[(2S)-2-[6-[4-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 129196596) has the molecular formula C45H56N8O10 and a molecular weight of 868.99 g/mol. Its IUPAC name is methyl N-[1-[(2S)-2-[6-[4-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[(2S)-2-[6-[4-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 129196596
• Molecular Formula: C45H56N8O10
• Molecular Weight: 868.99 g/mol
• Exact Mass: 868.41
• IUPAC Name: methyl N-[1-[(2S)-2-[6-[4-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COCCOc1c(-c2ccc3nc(C4CCCN4C(=O)CNC(=O)OC)[nH]c3c2)ccc(-c2ccc3nc([C@@H]4CCCN4C(=O)C(NC(=O)OC)C(C)C)[nH]c3c2)c1OCCOC
• InChI: InChI=1S/C45H56N8O10/c1-26(2)38(51-45(57)61-6)43(55)53-18-8-10-36(53)42-48-32-16-12-28(24-34(32)50-42)30-14-13-29(39(62-21-19-58-3)40(30)63-22-20-59-4)27-11-15-31-33(23-27)49-41(47-31)35-9-7-17-52(35)37(54)25-46-44(56)60-5/h11-16,23-24,26,35-36,38H,7-10,17-22,25H2,1-6H3,(H,46,56)(H,47,49)(H,48,50)(H,51,57)/t35?,36-,38?/m0/s1
• InChIKey: FSVFQKZEBYLOSI-IAFYLTJJSA-N
• XLogP: 5.89
• TPSA: 211.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.99
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2S)-2-[6-[4-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[(2S)-2-[6-[4-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 129196596) is methyl N-[1-[(2S)-2-[6-[4-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[(2S)-2-[6-[4-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[(2S)-2-[6-[4-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COCCOc1c(-c2ccc3nc(C4CCCN4C(=O)CNC(=O)OC)[nH]c3c2)ccc(-c2ccc3nc([C@@H]4CCCN4C(=O)C(NC(=O)OC)C(C)C)[nH]c3c2)c1OCCOC.

What is the InChIKey of methyl N-[1-[(2S)-2-[6-[4-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is FSVFQKZEBYLOSI-IAFYLTJJSA-N. The full InChI is InChI=1S/C45H56N8O10/c1-26(2)38(51-45(57)61-6)43(55)53-18-8-10-36(53)42-48-32-16-12-28(24-34(32)50-42)30-14-13-29(39(62-21-19-58-3)40(30)63-22-20-59-4)27-11-15-31-33(23-27)49-41(47-31)35-9-7-17-52(35)37(54)25-46-44(56)60-5/h11-16,23-24,26,35-36,38H,7-10,17-22,25H2,1-6H3,(H,46,56)(H,47,49)(H,48,50)(H,51,57)/t35?,36-,38?/m0/s1.

What are the key properties of methyl N-[1-[(2S)-2-[6-[4-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[(2S)-2-[6-[4-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 868.99 g/mol, XLogP of 5.89, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(2S)-2-[6-[4-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 129196596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).