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

C50H57FN8O6S — CID 123357814

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

tert-butyl 2-[5-[6-(5-cyclopentylthiophen-2-yl)-1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 123357814) has the molecular formula C50H57FN8O6S and a molecular weight of 917.12 g/mol. Its IUPAC name is tert-butyl 2-[5-[6-(5-cyclopentylthiophen-2-yl)-1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-[6-(5-cyclopentylthiophen-2-yl)-1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 123357814
• Molecular Formula: C50H57FN8O6S
• Molecular Weight: 917.12 g/mol
• Exact Mass: 916.41
• IUPAC Name: tert-butyl 2-[5-[6-(5-cyclopentylthiophen-2-yl)-1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2cc(F)c3c(c2)OC(c2ccc(C4CCCC4)s2)n2c-3cc3cc(-c4cnc(C5CCCN5C(=O)OC(C)(C)C)[nH]4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C50H57FN8O6S/c1-27(2)43(56-48(61)63-6)46(60)57-19-9-13-36(57)44-53-26-34(55-44)30-22-32(51)42-38-23-31-21-29(33-25-52-45(54-33)37-14-10-20-58(37)49(62)65-50(3,4)5)15-16-35(31)59(38)47(64-39(42)24-30)41-18-17-40(66-41)28-11-7-8-12-28/h15-18,21-28,36-37,43,47H,7-14,19-20H2,1-6H3,(H,52,54)(H,53,55)(H,56,61)
• InChIKey: MNJUINXGNIZFKP-UHFFFAOYSA-N
• XLogP: 11.00
• TPSA: 159.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.12
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[5-[6-(5-cyclopentylthiophen-2-yl)-1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 123357814) is tert-butyl 2-[5-[6-(5-cyclopentylthiophen-2-yl)-1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-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 2-[5-[6-(5-cyclopentylthiophen-2-yl)-1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[5-[6-(5-cyclopentylthiophen-2-yl)-1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2cc(F)c3c(c2)OC(c2ccc(C4CCCC4)s2)n2c-3cc3cc(-c4cnc(C5CCCN5C(=O)OC(C)(C)C)[nH]4)ccc32)[nH]1)C(C)C.

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

The InChIKey is MNJUINXGNIZFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H57FN8O6S/c1-27(2)43(56-48(61)63-6)46(60)57-19-9-13-36(57)44-53-26-34(55-44)30-22-32(51)42-38-23-31-21-29(33-25-52-45(54-33)37-14-10-20-58(37)49(62)65-50(3,4)5)15-16-35(31)59(38)47(64-39(42)24-30)41-18-17-40(66-41)28-11-7-8-12-28/h15-18,21-28,36-37,43,47H,7-14,19-20H2,1-6H3,(H,52,54)(H,53,55)(H,56,61).

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

tert-butyl 2-[5-[6-(5-cyclopentylthiophen-2-yl)-1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 917.12 g/mol, XLogP of 11.00, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-[6-(5-cyclopentylthiophen-2-yl)-1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123357814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).