tert-butyl (2S)-2-(3,3-dimethylbutanoylamino)-8-[9-(2,5-dioxopyrrol-1-yl)-4-oxononoxy]-5-oxooctanoate

C31H50N2O8 — CID 165037508

About tert-butyl (2S)-2-(3,3-dimethylbutanoylamino)-8-[9-(2,5-dioxopyrrol-1-yl)-4-oxononoxy]-5-oxooctanoate

tert-butyl (2S)-2-(3,3-dimethylbutanoylamino)-8-[9-(2,5-dioxopyrrol-1-yl)-4-oxononoxy]-5-oxooctanoate (PubChem CID 165037508) has the molecular formula C31H50N2O8 and a molecular weight of 578.75 g/mol. Its IUPAC name is tert-butyl (2S)-2-(3,3-dimethylbutanoylamino)-8-[9-(2,5-dioxopyrrol-1-yl)-4-oxononoxy]-5-oxooctanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-(3,3-dimethylbutanoylamino)-8-[9-(2,5-dioxopyrrol-1-yl)-4-oxononoxy]-5-oxooctanoate
• PubChem CID: 165037508
• Molecular Formula: C31H50N2O8
• Molecular Weight: 578.75 g/mol
• Exact Mass: 578.36
• IUPAC Name: tert-butyl (2S)-2-(3,3-dimethylbutanoylamino)-8-[9-(2,5-dioxopyrrol-1-yl)-4-oxononoxy]-5-oxooctanoate
• SMILES: CC(C)(C)CC(=O)N[C@@H](CCC(=O)CCCOCCCC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H50N2O8/c1-30(2,3)22-26(36)32-25(29(39)41-31(4,5)6)16-15-24(35)14-11-21-40-20-10-13-23(34)12-8-7-9-19-33-27(37)17-18-28(33)38/h17-18,25H,7-16,19-22H2,1-6H3,(H,32,36)/t25-/m0/s1
• InChIKey: NXEOJFKRKQSFKB-VWLOTQADSA-N
• XLogP: 4.23
• TPSA: 136.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.75
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(3,3-dimethylbutanoylamino)-8-[9-(2,5-dioxopyrrol-1-yl)-4-oxononoxy]-5-oxooctanoate?

The IUPAC name of tert-butyl (2S)-2-(3,3-dimethylbutanoylamino)-8-[9-(2,5-dioxopyrrol-1-yl)-4-oxononoxy]-5-oxooctanoate (CID 165037508) is tert-butyl (2S)-2-(3,3-dimethylbutanoylamino)-8-[9-(2,5-dioxopyrrol-1-yl)-4-oxononoxy]-5-oxooctanoate.

What is the SMILES notation for tert-butyl (2S)-2-(3,3-dimethylbutanoylamino)-8-[9-(2,5-dioxopyrrol-1-yl)-4-oxononoxy]-5-oxooctanoate?

The canonical SMILES for tert-butyl (2S)-2-(3,3-dimethylbutanoylamino)-8-[9-(2,5-dioxopyrrol-1-yl)-4-oxononoxy]-5-oxooctanoate is CC(C)(C)CC(=O)N[C@@H](CCC(=O)CCCOCCCC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-(3,3-dimethylbutanoylamino)-8-[9-(2,5-dioxopyrrol-1-yl)-4-oxononoxy]-5-oxooctanoate?

The InChIKey is NXEOJFKRKQSFKB-VWLOTQADSA-N. The full InChI is InChI=1S/C31H50N2O8/c1-30(2,3)22-26(36)32-25(29(39)41-31(4,5)6)16-15-24(35)14-11-21-40-20-10-13-23(34)12-8-7-9-19-33-27(37)17-18-28(33)38/h17-18,25H,7-16,19-22H2,1-6H3,(H,32,36)/t25-/m0/s1.

What are the key properties of tert-butyl (2S)-2-(3,3-dimethylbutanoylamino)-8-[9-(2,5-dioxopyrrol-1-yl)-4-oxononoxy]-5-oxooctanoate?

tert-butyl (2S)-2-(3,3-dimethylbutanoylamino)-8-[9-(2,5-dioxopyrrol-1-yl)-4-oxononoxy]-5-oxooctanoate has a molecular weight of 578.75 g/mol, XLogP of 4.23, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-(3,3-dimethylbutanoylamino)-8-[9-(2,5-dioxopyrrol-1-yl)-4-oxononoxy]-5-oxooctanoate is sourced from PubChem (CID 165037508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).