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

C44H50N6O8S2 — CID 53491517

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

methyl N-[(2S)-1-[(2S,4S)-2-[5-[5-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1,3-benzoxazol-5-yl]thieno[3,2-b]thiophen-2-yl]-1,3-benzoxazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 53491517) has the molecular formula C44H50N6O8S2 and a molecular weight of 855.05 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-2-[5-[5-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1,3-benzoxazol-5-yl]thieno[3,2-b]thiophen-2-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-[5-[5-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1,3-benzoxazol-5-yl]thieno[3,2-b]thiophen-2-yl]-1,3-benzoxazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 53491517
• Molecular Formula: C44H50N6O8S2
• Molecular Weight: 855.05 g/mol
• Exact Mass: 854.31
• IUPAC Name: methyl N-[(2S)-1-[(2S,4S)-2-[5-[5-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1,3-benzoxazol-5-yl]thieno[3,2-b]thiophen-2-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]1c1nc2cc(-c3cc4sc(-c5ccc6oc([C@@H]7C[C@H](C)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)nc6c5)cc4s3)ccc2o1)C(C)C
• InChI: InChI=1S/C44H50N6O8S2/c1-21(2)37(47-43(53)55-7)41(51)49-19-23(5)13-29(49)39-45-27-15-25(9-11-31(27)57-39)33-17-35-36(59-33)18-34(60-35)26-10-12-32-28(16-26)46-40(58-32)30-14-24(6)20-50(30)42(52)38(22(3)4)48-44(54)56-8/h9-12,15-18,21-24,29-30,37-38H,13-14,19-20H2,1-8H3,(H,47,53)(H,48,54)/t23-,24-,29-,30-,37-,38-/m0/s1
• InChIKey: WFSLUJIRMISDOK-YPARNQAISA-N
• XLogP: 9.16
• TPSA: 169.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.05
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[5-[5-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1,3-benzoxazol-5-yl]thieno[3,2-b]thiophen-2-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-[5-[5-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1,3-benzoxazol-5-yl]thieno[3,2-b]thiophen-2-yl]-1,3-benzoxazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 53491517) is methyl N-[(2S)-1-[(2S,4S)-2-[5-[5-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1,3-benzoxazol-5-yl]thieno[3,2-b]thiophen-2-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-[5-[5-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1,3-benzoxazol-5-yl]thieno[3,2-b]thiophen-2-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-[5-[5-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1,3-benzoxazol-5-yl]thieno[3,2-b]thiophen-2-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]1c1nc2cc(-c3cc4sc(-c5ccc6oc([C@@H]7C[C@H](C)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)nc6c5)cc4s3)ccc2o1)C(C)C.

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

The InChIKey is WFSLUJIRMISDOK-YPARNQAISA-N. The full InChI is InChI=1S/C44H50N6O8S2/c1-21(2)37(47-43(53)55-7)41(51)49-19-23(5)13-29(49)39-45-27-15-25(9-11-31(27)57-39)33-17-35-36(59-33)18-34(60-35)26-10-12-32-28(16-26)46-40(58-32)30-14-24(6)20-50(30)42(52)38(22(3)4)48-44(54)56-8/h9-12,15-18,21-24,29-30,37-38H,13-14,19-20H2,1-8H3,(H,47,53)(H,48,54)/t23-,24-,29-,30-,37-,38-/m0/s1.

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

methyl N-[(2S)-1-[(2S,4S)-2-[5-[5-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1,3-benzoxazol-5-yl]thieno[3,2-b]thiophen-2-yl]-1,3-benzoxazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 855.05 g/mol, XLogP of 9.16, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,4S)-2-[5-[5-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1,3-benzoxazol-5-yl]thieno[3,2-b]thiophen-2-yl]-1,3-benzoxazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 53491517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).