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

C41H49N9O6S — CID 70142568

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

methyl N-[1-[(2S)-2-[5-[4-[2-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70142568) has the molecular formula C41H49N9O6S and a molecular weight of 795.97 g/mol. Its IUPAC name is methyl N-[1-[(2S)-2-[5-[4-[2-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[(2S)-2-[5-[4-[2-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 70142568
• Molecular Formula: C41H49N9O6S
• Molecular Weight: 795.97 g/mol
• Exact Mass: 795.35
• IUPAC Name: methyl N-[1-[(2S)-2-[5-[4-[2-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2nc3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)cc4)cc3s2)[nH]1)C(C)C
• InChI: InChI=1S/C41H49N9O6S/c1-22(2)33(47-40(53)55-5)38(51)49-17-7-9-30(49)35-42-20-28(44-35)25-13-11-24(12-14-25)26-15-16-27-32(19-26)57-37(46-27)29-21-43-36(45-29)31-10-8-18-50(31)39(52)34(23(3)4)48-41(54)56-6/h11-16,19-23,30-31,33-34H,7-10,17-18H2,1-6H3,(H,42,44)(H,43,45)(H,47,53)(H,48,54)/t30-,31?,33?,34?/m0/s1
• InChIKey: HJAVJWRVXOTFLF-HQRQKBCZSA-N
• XLogP: 6.83
• TPSA: 187.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.97
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl N-[1-[(2S)-2-[5-[4-[2-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 70142568) is methyl N-[1-[(2S)-2-[5-[4-[2-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[1-[(2S)-2-[5-[4-[2-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2nc3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)cc4)cc3s2)[nH]1)C(C)C.

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

The InChIKey is HJAVJWRVXOTFLF-HQRQKBCZSA-N. The full InChI is InChI=1S/C41H49N9O6S/c1-22(2)33(47-40(53)55-5)38(51)49-17-7-9-30(49)35-42-20-28(44-35)25-13-11-24(12-14-25)26-15-16-27-32(19-26)57-37(46-27)29-21-43-36(45-29)31-10-8-18-50(31)39(52)34(23(3)4)48-41(54)56-6/h11-16,19-23,30-31,33-34H,7-10,17-18H2,1-6H3,(H,42,44)(H,43,45)(H,47,53)(H,48,54)/t30-,31?,33?,34?/m0/s1.

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

methyl N-[1-[(2S)-2-[5-[4-[2-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 795.97 g/mol, XLogP of 6.83, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(2S)-2-[5-[4-[2-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70142568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).