methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-thieno[2,3-d]imidazol-5-yl]buta-1,3-diynyl]-1H-thieno[2,3-d]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C36H42N8O6S2 — CID 53495235

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-thieno[2,3-d]imidazol-5-yl]buta-1,3-diynyl]-1H-thieno[2,3-d]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-thieno[2,3-d]imidazol-5-yl]buta-1,3-diynyl]-1H-thieno[2,3-d]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 53495235) has the molecular formula C36H42N8O6S2 and a molecular weight of 746.92 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-thieno[2,3-d]imidazol-5-yl]buta-1,3-diynyl]-1H-thieno[2,3-d]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-thieno[2,3-d]imidazol-5-yl]buta-1,3-diynyl]-1H-thieno[2,3-d]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 53495235
• Molecular Formula: C36H42N8O6S2
• Molecular Weight: 746.92 g/mol
• Exact Mass: 746.27
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-thieno[2,3-d]imidazol-5-yl]buta-1,3-diynyl]-1H-thieno[2,3-d]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2sc(C#CC#Cc3cc4[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc4s3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C36H42N8O6S2/c1-19(2)27(39-35(47)49-5)33(45)43-15-9-13-25(43)29-37-23-17-21(51-31(23)41-29)11-7-8-12-22-18-24-32(52-22)42-30(38-24)26-14-10-16-44(26)34(46)28(20(3)4)40-36(48)50-6/h17-20,25-28H,9-10,13-16H2,1-6H3,(H,37,41)(H,38,42)(H,39,47)(H,40,48)/t25-,26-,27-,28-/m0/s1
• InChIKey: VTONWUYFGCHSAY-LJWNLINESA-N
• XLogP: 5.05
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.92
LogP ≤ 5	5.05
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-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-thieno[2,3-d]imidazol-5-yl]buta-1,3-diynyl]-1H-thieno[2,3-d]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-thieno[2,3-d]imidazol-5-yl]buta-1,3-diynyl]-1H-thieno[2,3-d]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 53495235) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-thieno[2,3-d]imidazol-5-yl]buta-1,3-diynyl]-1H-thieno[2,3-d]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-thieno[2,3-d]imidazol-5-yl]buta-1,3-diynyl]-1H-thieno[2,3-d]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-thieno[2,3-d]imidazol-5-yl]buta-1,3-diynyl]-1H-thieno[2,3-d]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2sc(C#CC#Cc3cc4[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc4s3)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-thieno[2,3-d]imidazol-5-yl]buta-1,3-diynyl]-1H-thieno[2,3-d]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is VTONWUYFGCHSAY-LJWNLINESA-N. The full InChI is InChI=1S/C36H42N8O6S2/c1-19(2)27(39-35(47)49-5)33(45)43-15-9-13-25(43)29-37-23-17-21(51-31(23)41-29)11-7-8-12-22-18-24-32(52-22)42-30(38-24)26-14-10-16-44(26)34(46)28(20(3)4)40-36(48)50-6/h17-20,25-28H,9-10,13-16H2,1-6H3,(H,37,41)(H,38,42)(H,39,47)(H,40,48)/t25-,26-,27-,28-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-thieno[2,3-d]imidazol-5-yl]buta-1,3-diynyl]-1H-thieno[2,3-d]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-thieno[2,3-d]imidazol-5-yl]buta-1,3-diynyl]-1H-thieno[2,3-d]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 746.92 g/mol, XLogP of 5.05, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-thieno[2,3-d]imidazol-5-yl]buta-1,3-diynyl]-1H-thieno[2,3-d]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 53495235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).