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

C48H53FN8O6S — CID 90299498

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

tert-butyl (2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 90299498) has the molecular formula C48H53FN8O6S and a molecular weight of 889.07 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 90299498
• Molecular Formula: C48H53FN8O6S
• Molecular Weight: 889.07 g/mol
• Exact Mass: 888.38
• IUPAC Name: tert-butyl (2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3ccc(C4CC4)s3)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc(F)c3-2)[nH]1)C(C)C
• InChI: InChI=1S/C48H53FN8O6S/c1-25(2)41(54-46(59)61-6)44(58)55-17-7-9-34(55)42-50-23-31(52-42)27-13-14-33-29(19-27)21-36-40-30(49)20-28(22-37(40)62-45(57(33)36)39-16-15-38(64-39)26-11-12-26)32-24-51-43(53-32)35-10-8-18-56(35)47(60)63-48(3,4)5/h13-16,19-26,34-35,41,45H,7-12,17-18H2,1-6H3,(H,50,52)(H,51,53)(H,54,59)/t34-,35-,41-,45?/m0/s1
• InChIKey: YTXTUMUJTWVSHB-RUQABODRSA-N
• XLogP: 10.22
• TPSA: 159.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.07
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 90299498) is tert-butyl (2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3ccc(C4CC4)s3)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc(F)c3-2)[nH]1)C(C)C.

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

The InChIKey is YTXTUMUJTWVSHB-RUQABODRSA-N. The full InChI is InChI=1S/C48H53FN8O6S/c1-25(2)41(54-46(59)61-6)44(58)55-17-7-9-34(55)42-50-23-31(52-42)27-13-14-33-29(19-27)21-36-40-30(49)20-28(22-37(40)62-45(57(33)36)39-16-15-38(64-39)26-11-12-26)32-24-51-43(53-32)35-10-8-18-56(35)47(60)63-48(3,4)5/h13-16,19-26,34-35,41,45H,7-12,17-18H2,1-6H3,(H,50,52)(H,51,53)(H,54,59)/t34-,35-,41-,45?/m0/s1.

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

tert-butyl (2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 889.07 g/mol, XLogP of 10.22, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90299498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).