methyl N-[(1R)-2-[2-[5-[4-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C47H46N8O6S2 — CID 129019018

About methyl N-[(1R)-2-[2-[5-[4-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[2-[5-[4-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 129019018) has the molecular formula C47H46N8O6S2 and a molecular weight of 883.07 g/mol. Its IUPAC name is methyl N-[(1R)-2-[2-[5-[4-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[2-[5-[4-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 129019018
• Molecular Formula: C47H46N8O6S2
• Molecular Weight: 883.07 g/mol
• Exact Mass: 882.30
• IUPAC Name: methyl N-[(1R)-2-[2-[5-[4-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC=CC1c1nc2ccc(-c3csc4c(-c5ccc(-c6cnc(C7CCCN7C(=O)[C@H](NC(=O)OC)c7ccccc7)[nH]6)cc5)csc34)cc2[nH]1)C(C)C
• InChI: InChI=1S/C47H46N8O6S2/c1-26(2)38(52-46(58)60-3)44(56)55-21-9-13-37(55)43-49-33-19-18-30(22-34(33)50-43)32-25-63-40-31(24-62-41(32)40)27-14-16-28(17-15-27)35-23-48-42(51-35)36-12-8-20-54(36)45(57)39(53-47(59)61-4)29-10-6-5-7-11-29/h5-7,9-11,13-19,22-26,36-39H,8,12,20-21H2,1-4H3,(H,48,51)(H,49,50)(H,52,58)(H,53,59)/t36?,37?,38-,39+/m0/s1
• InChIKey: VEWRTKLIQXSTEU-NIJRPICPSA-N
• XLogP: 9.14
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.07
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[2-[5-[4-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[2-[5-[4-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 129019018) is methyl N-[(1R)-2-[2-[5-[4-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[2-[5-[4-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[2-[5-[4-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@H](C(=O)N1CC=CC1c1nc2ccc(-c3csc4c(-c5ccc(-c6cnc(C7CCCN7C(=O)[C@H](NC(=O)OC)c7ccccc7)[nH]6)cc5)csc34)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[(1R)-2-[2-[5-[4-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is VEWRTKLIQXSTEU-NIJRPICPSA-N. The full InChI is InChI=1S/C47H46N8O6S2/c1-26(2)38(52-46(58)60-3)44(56)55-21-9-13-37(55)43-49-33-19-18-30(22-34(33)50-43)32-25-63-40-31(24-62-41(32)40)27-14-16-28(17-15-27)35-23-48-42(51-35)36-12-8-20-54(36)45(57)39(53-47(59)61-4)29-10-6-5-7-11-29/h5-7,9-11,13-19,22-26,36-39H,8,12,20-21H2,1-4H3,(H,48,51)(H,49,50)(H,52,58)(H,53,59)/t36?,37?,38-,39+/m0/s1.

What are the key properties of methyl N-[(1R)-2-[2-[5-[4-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[2-[5-[4-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 883.07 g/mol, XLogP of 9.14, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[2-[5-[4-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 129019018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).