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

C44H51N7O7S2 — CID 53491540

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

methyl N-[(2S)-1-[(2S,4S)-2-[6-[2-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 53491540) has the molecular formula C44H51N7O7S2 and a molecular weight of 854.07 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-2-[6-[2-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,4S)-2-[6-[2-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 53491540
• Molecular Formula: C44H51N7O7S2
• Molecular Weight: 854.07 g/mol
• Exact Mass: 853.33
• IUPAC Name: methyl N-[(2S)-1-[(2S,4S)-2-[6-[2-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc2ccc(-c3cc4sc(-c5ccc6nc([C@@H]7C[C@H](C)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)oc6c5)cc4s3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C44H51N7O7S2/c1-21(2)37(48-43(54)56-7)41(52)50-19-23(5)13-30(50)39-45-27-11-9-25(15-29(27)46-39)33-17-35-36(59-33)18-34(60-35)26-10-12-28-32(16-26)58-40(47-28)31-14-24(6)20-51(31)42(53)38(22(3)4)49-44(55)57-8/h9-12,15-18,21-24,30-31,37-38H,13-14,19-20H2,1-8H3,(H,45,46)(H,48,54)(H,49,55)/t23-,24-,30-,31-,37-,38-/m0/s1
• InChIKey: VYXBDJDFFTXLIR-HNWLTWBWSA-N
• XLogP: 8.89
• TPSA: 171.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.07
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[6-[2-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 53491540) is methyl N-[(2S)-1-[(2S,4S)-2-[6-[2-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S,4S)-2-[6-[2-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,4S)-2-[6-[2-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc2ccc(-c3cc4sc(-c5ccc6nc([C@@H]7C[C@H](C)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)oc6c5)cc4s3)cc2[nH]1)C(C)C.

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

The InChIKey is VYXBDJDFFTXLIR-HNWLTWBWSA-N. The full InChI is InChI=1S/C44H51N7O7S2/c1-21(2)37(48-43(54)56-7)41(52)50-19-23(5)13-30(50)39-45-27-11-9-25(15-29(27)46-39)33-17-35-36(59-33)18-34(60-35)26-10-12-28-32(16-26)58-40(47-28)31-14-24(6)20-51(31)42(53)38(22(3)4)49-44(55)57-8/h9-12,15-18,21-24,30-31,37-38H,13-14,19-20H2,1-8H3,(H,45,46)(H,48,54)(H,49,55)/t23-,24-,30-,31-,37-,38-/m0/s1.

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

methyl N-[(2S)-1-[(2S,4S)-2-[6-[2-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 854.07 g/mol, XLogP of 8.89, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,4S)-2-[6-[2-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 53491540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).