tert-butyl (2S)-2-[4-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate

C43H49F2N5O5 — CID 161006982

About tert-butyl (2S)-2-[4-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 161006982) has the molecular formula C43H49F2N5O5 and a molecular weight of 753.89 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[4-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 161006982
• Molecular Formula: C43H49F2N5O5
• Molecular Weight: 753.89 g/mol
• Exact Mass: 753.37
• IUPAC Name: tert-butyl (2S)-2-[4-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
• SMILES: COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc3c(c2)C(F)(F)c2cc(C4=CN=C([C@@H]5CCCN5C(=O)OC(C)(C)C)C4)ccc2-3)C1)C(C)C
• InChI: InChI=1S/C43H49F2N5O5/c1-24(2)37(48-39(52)54-6)38(51)50-23-42(13-14-42)20-36(50)34-19-28(22-47-34)26-10-12-30-29-11-9-25(16-31(29)43(44,45)32(30)17-26)27-18-33(46-21-27)35-8-7-15-49(35)40(53)55-41(3,4)5/h9-12,16-17,21-22,24,35-37H,7-8,13-15,18-20,23H2,1-6H3,(H,48,52)/t35-,36-,37-/m0/s1
• InChIKey: BUJUYJBRNVOASL-FSEITFBQSA-N
• XLogP: 8.34
• TPSA: 112.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.89
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[4-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (CID 161006982) is tert-butyl (2S)-2-[4-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[4-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[4-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc3c(c2)C(F)(F)c2cc(C4=CN=C([C@@H]5CCCN5C(=O)OC(C)(C)C)C4)ccc2-3)C1)C(C)C.

What is the InChIKey of tert-butyl (2S)-2-[4-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is BUJUYJBRNVOASL-FSEITFBQSA-N. The full InChI is InChI=1S/C43H49F2N5O5/c1-24(2)37(48-39(52)54-6)38(51)50-23-42(13-14-42)20-36(50)34-19-28(22-47-34)26-10-12-30-29-11-9-25(16-31(29)43(44,45)32(30)17-26)27-18-33(46-21-27)35-8-7-15-49(35)40(53)55-41(3,4)5/h9-12,16-17,21-22,24,35-37H,7-8,13-15,18-20,23H2,1-6H3,(H,48,52)/t35-,36-,37-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[4-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[4-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 753.89 g/mol, XLogP of 8.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[4-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 161006982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).