(2S)-2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4,7-diazaspiro[2.5]octan-7-yl]-3-naphthalen-2-ylpropanoic acid

C34H39F2N3O3 — CID 138660053

About (2S)-2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4,7-diazaspiro[2.5]octan-7-yl]-3-naphthalen-2-ylpropanoic acid

(2S)-2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4,7-diazaspiro[2.5]octan-7-yl]-3-naphthalen-2-ylpropanoic acid (PubChem CID 138660053) has the molecular formula C34H39F2N3O3 and a molecular weight of 575.70 g/mol. Its IUPAC name is (2S)-2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4,7-diazaspiro[2.5]octan-7-yl]-3-naphthalen-2-ylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4,7-diazaspiro[2.5]octan-7-yl]-3-naphthalen-2-ylpropanoic acid
• PubChem CID: 138660053
• Molecular Formula: C34H39F2N3O3
• Molecular Weight: 575.70 g/mol
• Exact Mass: 575.30
• IUPAC Name: (2S)-2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4,7-diazaspiro[2.5]octan-7-yl]-3-naphthalen-2-ylpropanoic acid
• SMILES: CC(C)(C)N1C[C@@H](C(=O)N2CCN([C@@H](Cc3ccc4ccccc4c3)C(=O)O)CC23CC3)[C@H](c2ccc(F)cc2F)C1
• InChI: InChI=1S/C34H39F2N3O3/c1-33(2,3)38-19-27(26-11-10-25(35)18-29(26)36)28(20-38)31(40)39-15-14-37(21-34(39)12-13-34)30(32(41)42)17-22-8-9-23-6-4-5-7-24(23)16-22/h4-11,16,18,27-28,30H,12-15,17,19-21H2,1-3H3,(H,41,42)/t27-,28+,30-/m0/s1
• InChIKey: LLCGDBLXTHRHNL-LXQNXJGFSA-N
• XLogP: 5.30
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.70
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4,7-diazaspiro[2.5]octan-7-yl]-3-naphthalen-2-ylpropanoic acid?

The IUPAC name of (2S)-2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4,7-diazaspiro[2.5]octan-7-yl]-3-naphthalen-2-ylpropanoic acid (CID 138660053) is (2S)-2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4,7-diazaspiro[2.5]octan-7-yl]-3-naphthalen-2-ylpropanoic acid.

What is the SMILES notation for (2S)-2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4,7-diazaspiro[2.5]octan-7-yl]-3-naphthalen-2-ylpropanoic acid?

The canonical SMILES for (2S)-2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4,7-diazaspiro[2.5]octan-7-yl]-3-naphthalen-2-ylpropanoic acid is CC(C)(C)N1C[C@@H](C(=O)N2CCN([C@@H](Cc3ccc4ccccc4c3)C(=O)O)CC23CC3)[C@H](c2ccc(F)cc2F)C1.

What is the InChIKey of (2S)-2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4,7-diazaspiro[2.5]octan-7-yl]-3-naphthalen-2-ylpropanoic acid?

The InChIKey is LLCGDBLXTHRHNL-LXQNXJGFSA-N. The full InChI is InChI=1S/C34H39F2N3O3/c1-33(2,3)38-19-27(26-11-10-25(35)18-29(26)36)28(20-38)31(40)39-15-14-37(21-34(39)12-13-34)30(32(41)42)17-22-8-9-23-6-4-5-7-24(23)16-22/h4-11,16,18,27-28,30H,12-15,17,19-21H2,1-3H3,(H,41,42)/t27-,28+,30-/m0/s1.

What are the key properties of (2S)-2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4,7-diazaspiro[2.5]octan-7-yl]-3-naphthalen-2-ylpropanoic acid?

(2S)-2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4,7-diazaspiro[2.5]octan-7-yl]-3-naphthalen-2-ylpropanoic acid has a molecular weight of 575.70 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4,7-diazaspiro[2.5]octan-7-yl]-3-naphthalen-2-ylpropanoic acid is sourced from PubChem (CID 138660053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).