tert-butyl (2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C49H57N9O6S — CID 90292294

About tert-butyl (2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 90292294) has the molecular formula C49H57N9O6S and a molecular weight of 900.12 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 90292294
• Molecular Formula: C49H57N9O6S
• Molecular Weight: 900.12 g/mol
• Exact Mass: 899.42
• IUPAC Name: tert-butyl (2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(C)c3c(c2)OC(c2cnc(C4CCC4)s2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C49H57N9O6S/c1-26(2)41(55-47(60)62-7)45(59)56-17-9-13-35(56)42-51-24-33(54-42)30-19-27(3)40-37-21-31-20-29(32-23-50-43(53-32)36-14-10-18-57(36)48(61)64-49(4,5)6)15-16-34(31)58(37)46(63-38(40)22-30)39-25-52-44(65-39)28-11-8-12-28/h15-16,19-26,28,35-36,41,46H,8-14,17-18H2,1-7H3,(H,50,53)(H,51,54)(H,55,60)/t35-,36-,41-,46?/m0/s1
• InChIKey: FQZPYVZFLMXNFB-HFNFKGIHSA-N
• XLogP: 10.18
• TPSA: 172.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.12
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 90292294) is tert-butyl (2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(C)c3c(c2)OC(c2cnc(C4CCC4)s2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)ccc32)[nH]1)C(C)C.

What is the InChIKey of tert-butyl (2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is FQZPYVZFLMXNFB-HFNFKGIHSA-N. The full InChI is InChI=1S/C49H57N9O6S/c1-26(2)41(55-47(60)62-7)45(59)56-17-9-13-35(56)42-51-24-33(54-42)30-19-27(3)40-37-21-31-20-29(32-23-50-43(53-32)36-14-10-18-57(36)48(61)64-49(4,5)6)15-16-34(31)58(37)46(63-38(40)22-30)39-25-52-44(65-39)28-11-8-12-28/h15-16,19-26,28,35-36,41,46H,8-14,17-18H2,1-7H3,(H,50,53)(H,51,54)(H,55,60)/t35-,36-,41-,46?/m0/s1.

What are the key properties of tert-butyl (2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 900.12 g/mol, XLogP of 10.18, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90292294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).