tert-butyl (2S)-2-[[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate

C20H25N5O6 — CID 95284264

About tert-butyl (2S)-2-[[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 95284264) has the molecular formula C20H25N5O6 and a molecular weight of 431.45 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 95284264
• Molecular Formula: C20H25N5O6
• Molecular Weight: 431.45 g/mol
• Exact Mass: 431.18
• IUPAC Name: tert-butyl (2S)-2-[[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCC(=O)Nc1cccc2c(=O)[nH][nH]c(=O)c12
• InChI: InChI=1S/C20H25N5O6/c1-20(2,3)31-19(30)25-9-5-8-13(25)17(28)21-10-14(26)22-12-7-4-6-11-15(12)18(29)24-23-16(11)27/h4,6-7,13H,5,8-10H2,1-3H3,(H,21,28)(H,22,26)(H,23,27)(H,24,29)/t13-/m0/s1
• InChIKey: SLWBFMNMMYPYST-ZDUSSCGKSA-N
• XLogP: 0.67
• TPSA: 153.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.45
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate (CID 95284264) is tert-butyl (2S)-2-[[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCC(=O)Nc1cccc2c(=O)[nH][nH]c(=O)c12.

What is the InChIKey of tert-butyl (2S)-2-[[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is SLWBFMNMMYPYST-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H25N5O6/c1-20(2,3)31-19(30)25-9-5-8-13(25)17(28)21-10-14(26)22-12-7-4-6-11-15(12)18(29)24-23-16(11)27/h4,6-7,13H,5,8-10H2,1-3H3,(H,21,28)(H,22,26)(H,23,27)(H,24,29)/t13-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 431.45 g/mol, XLogP of 0.67, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 95284264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).