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

C34H35N3O6 — CID 23958258

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

(3R,3'S,5'S)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23958258) has the molecular formula C34H35N3O6 and a molecular weight of 581.67 g/mol. Its IUPAC name is (3R,3'S,5'S)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3R,3'S,5'S)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23958258
• Molecular Formula: C34H35N3O6
• Molecular Weight: 581.67 g/mol
• Exact Mass: 581.25
• IUPAC Name: (3R,3'S,5'S)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]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(Cc1ccc(N3C(=O)COc4ccccc43)cc1)c1ccccc12
• InChI: InChI=1S/C34H35N3O6/c1-22-17-26(18-31(39)35-16-6-7-25(35)20-38)43-34(22)27-8-2-3-9-28(27)36(33(34)41)19-23-12-14-24(15-13-23)37-29-10-4-5-11-30(29)42-21-32(37)40/h2-5,8-15,22,25-26,38H,6-7,16-21H2,1H3/t22-,25-,26-,34+/m0/s1
• InChIKey: WPUPDFLTKODURP-LXDXETMQSA-N
• XLogP: 4.28
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.67
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3R,3'S,5'S)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (CID 23958258) is (3R,3'S,5'S)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.

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

The canonical SMILES for (3R,3'S,5'S)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]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(Cc1ccc(N3C(=O)COc4ccccc43)cc1)c1ccccc12.

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

The InChIKey is WPUPDFLTKODURP-LXDXETMQSA-N. The full InChI is InChI=1S/C34H35N3O6/c1-22-17-26(18-31(39)35-16-6-7-25(35)20-38)43-34(22)27-8-2-3-9-28(27)36(33(34)41)19-23-12-14-24(15-13-23)37-29-10-4-5-11-30(29)42-21-32(37)40/h2-5,8-15,22,25-26,38H,6-7,16-21H2,1H3/t22-,25-,26-,34+/m0/s1.

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

(3R,3'S,5'S)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 581.67 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'S,5'S)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23958258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).