methyl N-[1-[2-[3-[4-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C46H52N8O6S2 — CID 123551677

About methyl N-[1-[2-[3-[4-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[3-[4-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123551677) has the molecular formula C46H52N8O6S2 and a molecular weight of 877.11 g/mol. Its IUPAC name is methyl N-[1-[2-[3-[4-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[3-[4-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123551677
• Molecular Formula: C46H52N8O6S2
• Molecular Weight: 877.11 g/mol
• Exact Mass: 876.35
• IUPAC Name: methyl N-[1-[2-[3-[4-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1cc(-c2ccc(-c3csc4c(-c5ccc(-c6cnc(C7CCCN7C(=O)C(NC(=O)OC)C(C)C)[nH]6)cc5)csc34)cc2)n[nH]1)C(C)C
• InChI: InChI=1S/C46H52N8O6S2/c1-25(2)38(49-45(57)59-5)43(55)53-19-7-9-36(53)34-21-33(51-52-34)29-15-11-27(12-16-29)31-23-61-41-32(24-62-40(31)41)28-13-17-30(18-14-28)35-22-47-42(48-35)37-10-8-20-54(37)44(56)39(26(3)4)50-46(58)60-6/h11-18,21-26,36-39H,7-10,19-20H2,1-6H3,(H,47,48)(H,49,57)(H,50,58)(H,51,52)
• InChIKey: LHLZTNPEWIPVHE-UHFFFAOYSA-N
• XLogP: 9.17
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.11
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl N-[1-[2-[3-[4-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123551677) is methyl N-[1-[2-[3-[4-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[1-[2-[3-[4-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1cc(-c2ccc(-c3csc4c(-c5ccc(-c6cnc(C7CCCN7C(=O)C(NC(=O)OC)C(C)C)[nH]6)cc5)csc34)cc2)n[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[3-[4-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is LHLZTNPEWIPVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52N8O6S2/c1-25(2)38(49-45(57)59-5)43(55)53-19-7-9-36(53)34-21-33(51-52-34)29-15-11-27(12-16-29)31-23-61-41-32(24-62-40(31)41)28-13-17-30(18-14-28)35-22-47-42(48-35)37-10-8-20-54(37)44(56)39(26(3)4)50-46(58)60-6/h11-18,21-26,36-39H,7-10,19-20H2,1-6H3,(H,47,48)(H,49,57)(H,50,58)(H,51,52).

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

methyl N-[1-[2-[3-[4-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 877.11 g/mol, XLogP of 9.17, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[3-[4-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123551677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).