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

C29H33N3O5 — CID 23789127

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

(3R,3'S,5'S)-1-benzyl-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23789127) has the molecular formula C29H33N3O5 and a molecular weight of 503.60 g/mol. Its IUPAC name is (3R,3'S,5'S)-1-benzyl-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3R,3'S,5'S)-1-benzyl-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23789127
• Molecular Formula: C29H33N3O5
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.24
• IUPAC Name: (3R,3'S,5'S)-1-benzyl-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one
• SMILES: C[C@H]1C[C@@H](CC(=O)N2CCC[C@H]2CO)O[C@]12C(=O)N(Cc1ccccc1)c1ccc(N3CCC3=O)cc12
• InChI: InChI=1S/C29H33N3O5/c1-19-14-23(16-27(35)30-12-5-8-22(30)18-33)37-29(19)24-15-21(31-13-11-26(31)34)9-10-25(24)32(28(29)36)17-20-6-3-2-4-7-20/h2-4,6-7,9-10,15,19,22-23,33H,5,8,11-14,16-18H2,1H3/t19-,22-,23-,29+/m0/s1
• InChIKey: HLGNYOLUYHFBKB-GCNCJWNFSA-N
• XLogP: 2.96
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3R,3'S,5'S)-1-benzyl-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one (CID 23789127) is (3R,3'S,5'S)-1-benzyl-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one.

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

The canonical SMILES for (3R,3'S,5'S)-1-benzyl-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one is C[C@H]1C[C@@H](CC(=O)N2CCC[C@H]2CO)O[C@]12C(=O)N(Cc1ccccc1)c1ccc(N3CCC3=O)cc12.

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

The InChIKey is HLGNYOLUYHFBKB-GCNCJWNFSA-N. The full InChI is InChI=1S/C29H33N3O5/c1-19-14-23(16-27(35)30-12-5-8-22(30)18-33)37-29(19)24-15-21(31-13-11-26(31)34)9-10-25(24)32(28(29)36)17-20-6-3-2-4-7-20/h2-4,6-7,9-10,15,19,22-23,33H,5,8,11-14,16-18H2,1H3/t19-,22-,23-,29+/m0/s1.

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

(3R,3'S,5'S)-1-benzyl-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 503.60 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'S,5'S)-1-benzyl-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23789127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).