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

C42H48N4O7 — CID 23846660

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

(3S,3'R,4'S,5'S)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(2-oxoazetidin-1-yl)-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23846660) has the molecular formula C42H48N4O7 and a molecular weight of 720.87 g/mol. Its IUPAC name is (3S,3'R,4'S,5'S)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(2-oxoazetidin-1-yl)-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3S,3'R,4'S,5'S)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(2-oxoazetidin-1-yl)-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23846660
• Molecular Formula: C42H48N4O7
• Molecular Weight: 720.87 g/mol
• Exact Mass: 720.35
• IUPAC Name: (3S,3'R,4'S,5'S)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(2-oxoazetidin-1-yl)-1-[[4-(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(Cc4ccc(N5CCC5=O)cc4)c4ccc(N5CCC5=O)cc43)[C@@H]2C)cc1
• InChI: InChI=1S/C42H48N4O7/c1-26-39(41(2,3)28-9-14-32(52-4)15-10-28)35(23-38(50)43-19-5-6-31(43)25-47)53-42(26)33-22-30(45-21-18-37(45)49)13-16-34(33)46(40(42)51)24-27-7-11-29(12-8-27)44-20-17-36(44)48/h7-16,22,26,31,35,39,47H,5-6,17-21,23-25H2,1-4H3/t26-,31+,35+,39-,42+/m1/s1
• InChIKey: FAKUOAPEKWIHEX-SIMONNIGSA-N
• XLogP: 4.91
• TPSA: 119.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	720.87
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3S,3'R,4'S,5'S)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(2-oxoazetidin-1-yl)-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (CID 23846660) is (3S,3'R,4'S,5'S)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(2-oxoazetidin-1-yl)-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.

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

The canonical SMILES for (3S,3'R,4'S,5'S)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(2-oxoazetidin-1-yl)-1-[[4-(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(Cc4ccc(N5CCC5=O)cc4)c4ccc(N5CCC5=O)cc43)[C@@H]2C)cc1.

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

The InChIKey is FAKUOAPEKWIHEX-SIMONNIGSA-N. The full InChI is InChI=1S/C42H48N4O7/c1-26-39(41(2,3)28-9-14-32(52-4)15-10-28)35(23-38(50)43-19-5-6-31(43)25-47)53-42(26)33-22-30(45-21-18-37(45)49)13-16-34(33)46(40(42)51)24-27-7-11-29(12-8-27)44-20-17-36(44)48/h7-16,22,26,31,35,39,47H,5-6,17-21,23-25H2,1-4H3/t26-,31+,35+,39-,42+/m1/s1.

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

(3S,3'R,4'S,5'S)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(2-oxoazetidin-1-yl)-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 720.87 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'R,4'S,5'S)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(2-oxoazetidin-1-yl)-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23846660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).