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

C44H50N8O6S2 — CID 67240984

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

methyl N-[(2S)-1-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 67240984) has the molecular formula C44H50N8O6S2 and a molecular weight of 851.07 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 67240984
• Molecular Formula: C44H50N8O6S2
• Molecular Weight: 851.07 g/mol
• Exact Mass: 850.33
• IUPAC Name: methyl N-[(2S)-1-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1nc2ccc(-c3csc4c(-c5ccc(-c6cnc(C7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc5)csc34)cc2[nH]1)C(C)C
• InChI: InChI=1S/C44H50N8O6S2/c1-23(2)35(49-43(55)57-5)41(53)51-17-7-9-33(51)39-45-20-32(48-39)26-13-11-25(12-14-26)28-21-59-38-29(22-60-37(28)38)27-15-16-30-31(19-27)47-40(46-30)34-10-8-18-52(34)42(54)36(24(3)4)50-44(56)58-6/h11-16,19-24,33-36H,7-10,17-18H2,1-6H3,(H,45,48)(H,46,47)(H,49,55)(H,50,56)/t33?,34?,35-,36?/m0/s1
• InChIKey: KAXPJCIRIXNZAX-KFEFINSLSA-N
• XLogP: 8.65
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.07
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 67240984) is methyl N-[(2S)-1-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-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-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1nc2ccc(-c3csc4c(-c5ccc(-c6cnc(C7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc5)csc34)cc2[nH]1)C(C)C.

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

The InChIKey is KAXPJCIRIXNZAX-KFEFINSLSA-N. The full InChI is InChI=1S/C44H50N8O6S2/c1-23(2)35(49-43(55)57-5)41(53)51-17-7-9-33(51)39-45-20-32(48-39)26-13-11-25(12-14-26)28-21-59-38-29(22-60-37(28)38)27-15-16-30-31(19-27)47-40(46-30)34-10-8-18-52(34)42(54)36(24(3)4)50-44(56)58-6/h11-16,19-24,33-36H,7-10,17-18H2,1-6H3,(H,45,48)(H,46,47)(H,49,55)(H,50,56)/t33?,34?,35-,36?/m0/s1.

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

methyl N-[(2S)-1-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 851.07 g/mol, XLogP of 8.65, 11 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-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67240984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).