tert-butyl (2S)-2-[4-[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]phenyl]-1H-pyrrol-2-yl]pyrrolidine-1-carboxylate

C49H53F2N5O5 — CID 159085059

About tert-butyl (2S)-2-[4-[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]phenyl]-1H-pyrrol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-[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]phenyl]-1H-pyrrol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 159085059) has the molecular formula C49H53F2N5O5 and a molecular weight of 829.99 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[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]phenyl]-1H-pyrrol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[4-[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]phenyl]-1H-pyrrol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 159085059
• Molecular Formula: C49H53F2N5O5
• Molecular Weight: 829.99 g/mol
• Exact Mass: 829.40
• IUPAC Name: tert-butyl (2S)-2-[4-[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]phenyl]-1H-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(-c4ccc(-c5c[nH]c([C@@H]6CCCN6C(=O)OC(C)(C)C)c5)cc4)ccc2-3)C1)C(C)C
• InChI: InChI=1S/C49H53F2N5O5/c1-28(2)43(54-45(58)60-6)44(57)56-27-48(17-18-48)24-42(56)40-23-34(26-53-40)32-14-16-36-35-15-13-31(20-37(35)49(50,51)38(36)21-32)29-9-11-30(12-10-29)33-22-39(52-25-33)41-8-7-19-55(41)46(59)61-47(3,4)5/h9-16,20-22,25-26,28,41-43,52H,7-8,17-19,23-24,27H2,1-6H3,(H,54,58)/t41-,42-,43-/m0/s1
• InChIKey: VUJGVRXRYISMMA-SVWSIEHRSA-N
• XLogP: 10.49
• TPSA: 116.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.99
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-[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]phenyl]-1H-pyrrol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[4-[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]phenyl]-1H-pyrrol-2-yl]pyrrolidine-1-carboxylate (CID 159085059) is tert-butyl (2S)-2-[4-[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]phenyl]-1H-pyrrol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[4-[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]phenyl]-1H-pyrrol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[4-[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]phenyl]-1H-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(-c4ccc(-c5c[nH]c([C@@H]6CCCN6C(=O)OC(C)(C)C)c5)cc4)ccc2-3)C1)C(C)C.

What is the InChIKey of tert-butyl (2S)-2-[4-[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]phenyl]-1H-pyrrol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is VUJGVRXRYISMMA-SVWSIEHRSA-N. The full InChI is InChI=1S/C49H53F2N5O5/c1-28(2)43(54-45(58)60-6)44(57)56-27-48(17-18-48)24-42(56)40-23-34(26-53-40)32-14-16-36-35-15-13-31(20-37(35)49(50,51)38(36)21-32)29-9-11-30(12-10-29)33-22-39(52-25-33)41-8-7-19-55(41)46(59)61-47(3,4)5/h9-16,20-22,25-26,28,41-43,52H,7-8,17-19,23-24,27H2,1-6H3,(H,54,58)/t41-,42-,43-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[4-[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]phenyl]-1H-pyrrol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[4-[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]phenyl]-1H-pyrrol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 829.99 g/mol, XLogP of 10.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[4-[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]phenyl]-1H-pyrrol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 159085059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).