methyl N-[(2R)-1-[(2R)-2-[5-[2-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C40H46N8O6S2 — CID 53303322

About methyl N-[(2R)-1-[(2R)-2-[5-[2-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2R)-1-[(2R)-2-[5-[2-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 53303322) has the molecular formula C40H46N8O6S2 and a molecular weight of 798.99 g/mol. Its IUPAC name is methyl N-[(2R)-1-[(2R)-2-[5-[2-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2R)-1-[(2R)-2-[5-[2-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 53303322
• Molecular Formula: C40H46N8O6S2
• Molecular Weight: 798.99 g/mol
• Exact Mass: 798.30
• IUPAC Name: methyl N-[(2R)-1-[(2R)-2-[5-[2-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3cc4sc(C#Cc5cnc([C@H]6CCCN6C(=O)[C@H](NC(=O)OC)C(C)C)[nH]5)cc4s3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C40H46N8O6S2/c1-21(2)33(45-39(51)53-5)37(49)47-15-7-9-28(47)35-41-20-24(42-35)12-13-25-18-31-32(55-25)19-30(56-31)23-11-14-26-27(17-23)44-36(43-26)29-10-8-16-48(29)38(50)34(22(3)4)46-40(52)54-6/h11,14,17-22,28-29,33-34H,7-10,15-16H2,1-6H3,(H,41,42)(H,43,44)(H,45,51)(H,46,52)/t28-,29+,33-,34+/m1/s1
• InChIKey: DJDLMISZKQOSMT-JEAVRDQXSA-N
• XLogP: 6.72
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.99
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2R)-1-[(2R)-2-[5-[2-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 53303322) is methyl N-[(2R)-1-[(2R)-2-[5-[2-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2R)-1-[(2R)-2-[5-[2-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3cc4sc(C#Cc5cnc([C@H]6CCCN6C(=O)[C@H](NC(=O)OC)C(C)C)[nH]5)cc4s3)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2R)-1-[(2R)-2-[5-[2-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is DJDLMISZKQOSMT-JEAVRDQXSA-N. The full InChI is InChI=1S/C40H46N8O6S2/c1-21(2)33(45-39(51)53-5)37(49)47-15-7-9-28(47)35-41-20-24(42-35)12-13-25-18-31-32(55-25)19-30(56-31)23-11-14-26-27(17-23)44-36(43-26)29-10-8-16-48(29)38(50)34(22(3)4)46-40(52)54-6/h11,14,17-22,28-29,33-34H,7-10,15-16H2,1-6H3,(H,41,42)(H,43,44)(H,45,51)(H,46,52)/t28-,29+,33-,34+/m1/s1.

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

methyl N-[(2R)-1-[(2R)-2-[5-[2-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 798.99 g/mol, XLogP of 6.72, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2R)-1-[(2R)-2-[5-[2-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 53303322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).