methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-4-yl]-1,3-benzothiazol-7-yl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H52N10O6S2 — CID 57410306

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-4-yl]-1,3-benzothiazol-7-yl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-4-yl]-1,3-benzothiazol-7-yl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 57410306) has the molecular formula C44H52N10O6S2 and a molecular weight of 881.10 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-4-yl]-1,3-benzothiazol-7-yl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-4-yl]-1,3-benzothiazol-7-yl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 57410306
• Molecular Formula: C44H52N10O6S2
• Molecular Weight: 881.10 g/mol
• Exact Mass: 880.35
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-4-yl]-1,3-benzothiazol-7-yl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@@]1(C)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@]5(C)CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)c4scnc34)c3ncsc23)[nH]1)C(C)C
• InChI: InChI=1S/C44H52N10O6S2/c1-23(2)31(51-41(57)59-7)37(55)53-17-9-15-43(53,5)39-45-19-29(49-39)27-13-11-25(33-35(27)61-21-47-33)26-12-14-28(36-34(26)48-22-62-36)30-20-46-40(50-30)44(6)16-10-18-54(44)38(56)32(24(3)4)52-42(58)60-8/h11-14,19-24,31-32H,9-10,15-18H2,1-8H3,(H,45,49)(H,46,50)(H,51,57)(H,52,58)/t31-,32-,43-,44-/m0/s1
• InChIKey: DSRYABJRILOJHQ-XAGGQHATSA-N
• XLogP: 7.79
• TPSA: 200.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.10
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-4-yl]-1,3-benzothiazol-7-yl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-4-yl]-1,3-benzothiazol-7-yl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 57410306) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-4-yl]-1,3-benzothiazol-7-yl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-4-yl]-1,3-benzothiazol-7-yl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-4-yl]-1,3-benzothiazol-7-yl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@@]1(C)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@]5(C)CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)c4scnc34)c3ncsc23)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-4-yl]-1,3-benzothiazol-7-yl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is DSRYABJRILOJHQ-XAGGQHATSA-N. The full InChI is InChI=1S/C44H52N10O6S2/c1-23(2)31(51-41(57)59-7)37(55)53-17-9-15-43(53,5)39-45-19-29(49-39)27-13-11-25(33-35(27)61-21-47-33)26-12-14-28(36-34(26)48-22-62-36)30-20-46-40(50-30)44(6)16-10-18-54(44)38(56)32(24(3)4)52-42(58)60-8/h11-14,19-24,31-32H,9-10,15-18H2,1-8H3,(H,45,49)(H,46,50)(H,51,57)(H,52,58)/t31-,32-,43-,44-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-4-yl]-1,3-benzothiazol-7-yl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-4-yl]-1,3-benzothiazol-7-yl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 881.10 g/mol, XLogP of 7.79, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-4-yl]-1,3-benzothiazol-7-yl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 57410306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).