methyl N-[(2S)-1-[2-[5-[2-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C36H46N8O6S2 — CID 90376807

About methyl N-[(2S)-1-[2-[5-[2-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[5-[2-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 90376807) has the molecular formula C36H46N8O6S2 and a molecular weight of 750.95 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[5-[2-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3a,6a-dihydrothieno[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-[(2S)-1-[2-[5-[2-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 90376807
• Molecular Formula: C36H46N8O6S2
• Molecular Weight: 750.95 g/mol
• Exact Mass: 750.30
• IUPAC Name: methyl N-[(2S)-1-[2-[5-[2-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3a,6a-dihydrothieno[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)N1CCCC1c1ncc(C#CC2=CC3SC(c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)=CC3S2)[nH]1)C(C)C
• InChI: InChI=1S/C36H46N8O6S2/c1-19(2)29(41-35(47)49-5)33(45)43-13-7-9-24(43)31-37-17-21(39-31)11-12-22-15-27-28(51-22)16-26(52-27)23-18-38-32(40-23)25-10-8-14-44(25)34(46)30(20(3)4)42-36(48)50-6/h15-20,24-25,27-30H,7-10,13-14H2,1-6H3,(H,37,39)(H,38,40)(H,41,47)(H,42,48)/t24?,25-,27?,28?,29-,30-/m0/s1
• InChIKey: QSYVBPMDWYAONN-PUHLMQAISA-N
• XLogP: 4.73
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	750.95
LogP ≤ 5	4.73
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-[2-[5-[2-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3a,6a-dihydrothieno[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-[(2S)-1-[2-[5-[2-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 90376807) is methyl N-[(2S)-1-[2-[5-[2-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3a,6a-dihydrothieno[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-[(2S)-1-[2-[5-[2-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3a,6a-dihydrothieno[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-[(2S)-1-[2-[5-[2-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3a,6a-dihydrothieno[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)N1CCCC1c1ncc(C#CC2=CC3SC(c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)=CC3S2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[2-[5-[2-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is QSYVBPMDWYAONN-PUHLMQAISA-N. The full InChI is InChI=1S/C36H46N8O6S2/c1-19(2)29(41-35(47)49-5)33(45)43-13-7-9-24(43)31-37-17-21(39-31)11-12-22-15-27-28(51-22)16-26(52-27)23-18-38-32(40-23)25-10-8-14-44(25)34(46)30(20(3)4)42-36(48)50-6/h15-20,24-25,27-30H,7-10,13-14H2,1-6H3,(H,37,39)(H,38,40)(H,41,47)(H,42,48)/t24?,25-,27?,28?,29-,30-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[2-[5-[2-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[2-[5-[2-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3a,6a-dihydrothieno[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 750.95 g/mol, XLogP of 4.73, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-[5-[2-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3a,6a-dihydrothieno[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 90376807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).