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

C50H59FN8O7S — CID 90299793

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

tert-butyl (2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(2-methoxy-2-methylpropyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 90299793) has the molecular formula C50H59FN8O7S and a molecular weight of 935.14 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(2-methoxy-2-methylpropyl)thiophen-2-yl]-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-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(2-methoxy-2-methylpropyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 90299793
• Molecular Formula: C50H59FN8O7S
• Molecular Weight: 935.14 g/mol
• Exact Mass: 934.42
• IUPAC Name: tert-butyl (2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(2-methoxy-2-methylpropyl)thiophen-2-yl]-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(F)c3c(c2)OC(c2ccc(CC(C)(C)OC)s2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C50H59FN8O7S/c1-27(2)42(56-47(61)63-8)45(60)57-18-10-12-36(57)43-53-26-34(55-43)29-21-32(51)41-38-22-30-20-28(33-25-52-44(54-33)37-13-11-19-58(37)48(62)66-49(3,4)5)14-16-35(30)59(38)46(65-39(41)23-29)40-17-15-31(67-40)24-50(6,7)64-9/h14-17,20-23,25-27,36-37,42,46H,10-13,18-19,24H2,1-9H3,(H,52,54)(H,53,55)(H,56,61)/t36-,37-,42-,46?/m0/s1
• InChIKey: NOOFIIPTBBHHGE-HNBBVXKISA-N
• XLogP: 10.31
• TPSA: 168.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.14
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(2-methoxy-2-methylpropyl)thiophen-2-yl]-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-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(2-methoxy-2-methylpropyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 90299793) is tert-butyl (2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(2-methoxy-2-methylpropyl)thiophen-2-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 (2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(2-methoxy-2-methylpropyl)thiophen-2-yl]-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-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(2-methoxy-2-methylpropyl)thiophen-2-yl]-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(F)c3c(c2)OC(c2ccc(CC(C)(C)OC)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-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(2-methoxy-2-methylpropyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is NOOFIIPTBBHHGE-HNBBVXKISA-N. The full InChI is InChI=1S/C50H59FN8O7S/c1-27(2)42(56-47(61)63-8)45(60)57-18-10-12-36(57)43-53-26-34(55-43)29-21-32(51)41-38-22-30-20-28(33-25-52-44(54-33)37-13-11-19-58(37)48(62)66-49(3,4)5)14-16-35(30)59(38)46(65-39(41)23-29)40-17-15-31(67-40)24-50(6,7)64-9/h14-17,20-23,25-27,36-37,42,46H,10-13,18-19,24H2,1-9H3,(H,52,54)(H,53,55)(H,56,61)/t36-,37-,42-,46?/m0/s1.

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

tert-butyl (2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(2-methoxy-2-methylpropyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 935.14 g/mol, XLogP of 10.31, 11 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-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(2-methoxy-2-methylpropyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90299793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).