tert-butyl (2S)-1-[(2S)-2-[[(2S)-11-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoundecan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate

C33H49N3O7 — CID 14723811

About tert-butyl (2S)-1-[(2S)-2-[[(2S)-11-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoundecan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[(2S)-2-[[(2S)-11-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoundecan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 14723811) has the molecular formula C33H49N3O7 and a molecular weight of 599.77 g/mol. Its IUPAC name is tert-butyl (2S)-1-[(2S)-2-[[(2S)-11-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoundecan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-1-[(2S)-2-[[(2S)-11-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoundecan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 14723811
• Molecular Formula: C33H49N3O7
• Molecular Weight: 599.77 g/mol
• Exact Mass: 599.36
• IUPAC Name: tert-butyl (2S)-1-[(2S)-2-[[(2S)-11-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoundecan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
• SMILES: CCOC(=O)[C@H](CCCCCCCCCN1C(=O)c2ccccc2C1=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H49N3O7/c1-6-42-31(40)26(34-23(2)28(37)35-22-16-20-27(35)32(41)43-33(3,4)5)19-12-10-8-7-9-11-15-21-36-29(38)24-17-13-14-18-25(24)30(36)39/h13-14,17-18,23,26-27,34H,6-12,15-16,19-22H2,1-5H3/t23-,26-,27-/m0/s1
• InChIKey: LORJBOPJJWBDFB-YGPDHOBYSA-N
• XLogP: 4.65
• TPSA: 122.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.77
LogP ≤ 5	4.65
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)-1-[(2S)-2-[[(2S)-11-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoundecan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of tert-butyl (2S)-1-[(2S)-2-[[(2S)-11-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoundecan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate (CID 14723811) is tert-butyl (2S)-1-[(2S)-2-[[(2S)-11-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoundecan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for tert-butyl (2S)-1-[(2S)-2-[[(2S)-11-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoundecan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for tert-butyl (2S)-1-[(2S)-2-[[(2S)-11-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoundecan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate is CCOC(=O)[C@H](CCCCCCCCCN1C(=O)c2ccccc2C1=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-1-[(2S)-2-[[(2S)-11-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoundecan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate?

The InChIKey is LORJBOPJJWBDFB-YGPDHOBYSA-N. The full InChI is InChI=1S/C33H49N3O7/c1-6-42-31(40)26(34-23(2)28(37)35-22-16-20-27(35)32(41)43-33(3,4)5)19-12-10-8-7-9-11-15-21-36-29(38)24-17-13-14-18-25(24)30(36)39/h13-14,17-18,23,26-27,34H,6-12,15-16,19-22H2,1-5H3/t23-,26-,27-/m0/s1.

What are the key properties of tert-butyl (2S)-1-[(2S)-2-[[(2S)-11-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoundecan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate?

tert-butyl (2S)-1-[(2S)-2-[[(2S)-11-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoundecan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 599.77 g/mol, XLogP of 4.65, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-1-[(2S)-2-[[(2S)-11-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoundecan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 14723811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).