(3R,3'S,4'R,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one

C39H45N3O6 — CID 23958367

About (3R,3'S,4'R,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one

(3R,3'S,4'R,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23958367) has the molecular formula C39H45N3O6 and a molecular weight of 651.80 g/mol. Its IUPAC name is (3R,3'S,4'R,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3R,3'S,4'R,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23958367
• Molecular Formula: C39H45N3O6
• Molecular Weight: 651.80 g/mol
• Exact Mass: 651.33
• IUPAC Name: (3R,3'S,4'R,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
• SMILES: COc1ccc(C(C)(C)[C@@H]2[C@@H](CC(=O)N3CCC[C@H]3CO)O[C@]3(C(=O)N(Cc4cccc(N5CCC5=O)c4)c4ccccc43)[C@H]2C)cc1
• InChI: InChI=1S/C39H45N3O6/c1-25-36(38(2,3)27-14-16-30(47-4)17-15-27)33(22-35(45)40-19-8-11-29(40)24-43)48-39(25)31-12-5-6-13-32(31)42(37(39)46)23-26-9-7-10-28(21-26)41-20-18-34(41)44/h5-7,9-10,12-17,21,25,29,33,36,43H,8,11,18-20,22-24H2,1-4H3/t25-,29-,33+,36-,39+/m0/s1
• InChIKey: DBLZAMVRKRSEFO-UYRDMNDDSA-N
• XLogP: 5.18
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.80
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,3'S,4'R,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3R,3'S,4'R,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (CID 23958367) is (3R,3'S,4'R,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.

What is the SMILES notation for (3R,3'S,4'R,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3R,3'S,4'R,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is COc1ccc(C(C)(C)[C@@H]2[C@@H](CC(=O)N3CCC[C@H]3CO)O[C@]3(C(=O)N(Cc4cccc(N5CCC5=O)c4)c4ccccc43)[C@H]2C)cc1.

What is the InChIKey of (3R,3'S,4'R,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

The InChIKey is DBLZAMVRKRSEFO-UYRDMNDDSA-N. The full InChI is InChI=1S/C39H45N3O6/c1-25-36(38(2,3)27-14-16-30(47-4)17-15-27)33(22-35(45)40-19-8-11-29(40)24-43)48-39(25)31-12-5-6-13-32(31)42(37(39)46)23-26-9-7-10-28(21-26)41-20-18-34(41)44/h5-7,9-10,12-17,21,25,29,33,36,43H,8,11,18-20,22-24H2,1-4H3/t25-,29-,33+,36-,39+/m0/s1.

What are the key properties of (3R,3'S,4'R,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

(3R,3'S,4'R,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 651.80 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'S,4'R,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23958367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).