1-[(2S,3aS,6aS)-2-[(2S)-2-(2,2-difluoro-1,3-dihydroxy-6-phenylhexyl)pyrrolidine-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-4-phenylbutan-1-one

C34H44F2N2O4 — CID 70384232

IUPAC1-[(2S,3aS,6aS)-2-[(2S)-2-(2,2-difluoro-1,3-dihydroxy-6-phenylhexyl)pyrrolidine-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-4-phenylbutan-1-one
SMILESO=C([C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)CCCc1ccccc1)N1CCC[C@H]1C(O)C(F)(F)C(O)CCCc1ccccc1
InChIInChI=1S/C34H44F2N2O4/c35-34(36,30(39)20-7-15-24-11-3-1-4-12-24)32(41)28-19-10-22-37(28)33(42)29-23-26-17-9-18-27(26)38(29)31(40)21-8-16-25-13-5-2-6-14-25/h1-6,11-14,26-30,32,39,41H,7-10,15-23H2/t26-,27-,28-,29-,30?,32?/m0/s1
InChIKeyCODZANLUYQGJNZ-CJZADTBHSA-N
MW582.73 g/mol
LogP5.15
Rot. Bonds12

About 1-[(2S,3aS,6aS)-2-[(2S)-2-(2,2-difluoro-1,3-dihydroxy-6-phenylhexyl)pyrrolidine-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-4-phenylbutan-1-one

1-[(2S,3aS,6aS)-2-[(2S)-2-(2,2-difluoro-1,3-dihydroxy-6-phenylhexyl)pyrrolidine-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-4-phenylbutan-1-one (PubChem CID 70384232) has the molecular formula C34H44F2N2O4 and a molecular weight of 582.73 g/mol. Its IUPAC name is 1-[(2S,3aS,6aS)-2-[(2S)-2-(2,2-difluoro-1,3-dihydroxy-6-phenylhexyl)pyrrolidine-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[(2S,3aS,6aS)-2-[(2S)-2-(2,2-difluoro-1,3-dihydroxy-6-phenylhexyl)pyrrolidine-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-4-phenylbutan-1-one
PubChem CID70384232
Molecular FormulaC34H44F2N2O4
Molecular Weight582.73 g/mol
Exact Mass582.33
IUPAC Name1-[(2S,3aS,6aS)-2-[(2S)-2-(2,2-difluoro-1,3-dihydroxy-6-phenylhexyl)pyrrolidine-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-4-phenylbutan-1-one
SMILESO=C([C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)CCCc1ccccc1)N1CCC[C@H]1C(O)C(F)(F)C(O)CCCc1ccccc1
InChIInChI=1S/C34H44F2N2O4/c35-34(36,30(39)20-7-15-24-11-3-1-4-12-24)32(41)28-19-10-22-37(28)33(42)29-23-26-17-9-18-27(26)38(29)31(40)21-8-16-25-13-5-2-6-14-25/h1-6,11-14,26-30,32,39,41H,7-10,15-23H2/t26-,27-,28-,29-,30?,32?/m0/s1
InChIKeyCODZANLUYQGJNZ-CJZADTBHSA-N
XLogP5.15
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.73
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aS,6aS)-2-[(2S)-2-(2,2-difluoro-1,3-dihydroxy-6-phenylhexyl)pyrrolidine-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[(2S,3aS,6aS)-2-[(2S)-2-(2,2-difluoro-1,3-dihydroxy-6-phenylhexyl)pyrrolidine-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-4-phenylbutan-1-one (CID 70384232) is 1-[(2S,3aS,6aS)-2-[(2S)-2-(2,2-difluoro-1,3-dihydroxy-6-phenylhexyl)pyrrolidine-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[(2S,3aS,6aS)-2-[(2S)-2-(2,2-difluoro-1,3-dihydroxy-6-phenylhexyl)pyrrolidine-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[(2S,3aS,6aS)-2-[(2S)-2-(2,2-difluoro-1,3-dihydroxy-6-phenylhexyl)pyrrolidine-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-4-phenylbutan-1-one is O=C([C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)CCCc1ccccc1)N1CCC[C@H]1C(O)C(F)(F)C(O)CCCc1ccccc1.
What is the InChIKey of 1-[(2S,3aS,6aS)-2-[(2S)-2-(2,2-difluoro-1,3-dihydroxy-6-phenylhexyl)pyrrolidine-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-4-phenylbutan-1-one?
The InChIKey is CODZANLUYQGJNZ-CJZADTBHSA-N. The full InChI is InChI=1S/C34H44F2N2O4/c35-34(36,30(39)20-7-15-24-11-3-1-4-12-24)32(41)28-19-10-22-37(28)33(42)29-23-26-17-9-18-27(26)38(29)31(40)21-8-16-25-13-5-2-6-14-25/h1-6,11-14,26-30,32,39,41H,7-10,15-23H2/t26-,27-,28-,29-,30?,32?/m0/s1.
What are the key properties of 1-[(2S,3aS,6aS)-2-[(2S)-2-(2,2-difluoro-1,3-dihydroxy-6-phenylhexyl)pyrrolidine-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-4-phenylbutan-1-one?
1-[(2S,3aS,6aS)-2-[(2S)-2-(2,2-difluoro-1,3-dihydroxy-6-phenylhexyl)pyrrolidine-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-4-phenylbutan-1-one has a molecular weight of 582.73 g/mol, XLogP of 5.15, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aS,6aS)-2-[(2S)-2-(2,2-difluoro-1,3-dihydroxy-6-phenylhexyl)pyrrolidine-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 70384232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).