tert-butyl 4-[11-[[2-[(3S)-3-[(1R)-1-hydroxyethyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetyl]amino]undecanoyl]piperazine-1-carboxylate

C29H51N5O7 — CID 46855644

About tert-butyl 4-[11-[[2-[(3S)-3-[(1R)-1-hydroxyethyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetyl]amino]undecanoyl]piperazine-1-carboxylate

tert-butyl 4-[11-[[2-[(3S)-3-[(1R)-1-hydroxyethyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetyl]amino]undecanoyl]piperazine-1-carboxylate (PubChem CID 46855644) has the molecular formula C29H51N5O7 and a molecular weight of 581.76 g/mol. Its IUPAC name is tert-butyl 4-[11-[[2-[(3S)-3-[(1R)-1-hydroxyethyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetyl]amino]undecanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[11-[[2-[(3S)-3-[(1R)-1-hydroxyethyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetyl]amino]undecanoyl]piperazine-1-carboxylate
• PubChem CID: 46855644
• Molecular Formula: C29H51N5O7
• Molecular Weight: 581.76 g/mol
• Exact Mass: 581.38
• IUPAC Name: tert-butyl 4-[11-[[2-[(3S)-3-[(1R)-1-hydroxyethyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetyl]amino]undecanoyl]piperazine-1-carboxylate
• SMILES: C[C@@H](O)[C@H]1C(=O)N(CC(=O)NCCCCCCCCCCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)CC(=O)N1C
• InChI: InChI=1S/C29H51N5O7/c1-22(35)26-27(39)34(21-25(38)31(26)5)20-23(36)30-15-13-11-9-7-6-8-10-12-14-24(37)32-16-18-33(19-17-32)28(40)41-29(2,3)4/h22,26,35H,6-21H2,1-5H3,(H,30,36)/t22-,26+/m1/s1
• InChIKey: DGYKETSIYLNHAT-GJZUVCINSA-N
• XLogP: 1.74
• TPSA: 139.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.76
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[11-[[2-[(3S)-3-[(1R)-1-hydroxyethyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetyl]amino]undecanoyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[11-[[2-[(3S)-3-[(1R)-1-hydroxyethyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetyl]amino]undecanoyl]piperazine-1-carboxylate (CID 46855644) is tert-butyl 4-[11-[[2-[(3S)-3-[(1R)-1-hydroxyethyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetyl]amino]undecanoyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[11-[[2-[(3S)-3-[(1R)-1-hydroxyethyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetyl]amino]undecanoyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[11-[[2-[(3S)-3-[(1R)-1-hydroxyethyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetyl]amino]undecanoyl]piperazine-1-carboxylate is C[C@@H](O)[C@H]1C(=O)N(CC(=O)NCCCCCCCCCCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)CC(=O)N1C.

What is the InChIKey of tert-butyl 4-[11-[[2-[(3S)-3-[(1R)-1-hydroxyethyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetyl]amino]undecanoyl]piperazine-1-carboxylate?

The InChIKey is DGYKETSIYLNHAT-GJZUVCINSA-N. The full InChI is InChI=1S/C29H51N5O7/c1-22(35)26-27(39)34(21-25(38)31(26)5)20-23(36)30-15-13-11-9-7-6-8-10-12-14-24(37)32-16-18-33(19-17-32)28(40)41-29(2,3)4/h22,26,35H,6-21H2,1-5H3,(H,30,36)/t22-,26+/m1/s1.

What are the key properties of tert-butyl 4-[11-[[2-[(3S)-3-[(1R)-1-hydroxyethyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetyl]amino]undecanoyl]piperazine-1-carboxylate?

tert-butyl 4-[11-[[2-[(3S)-3-[(1R)-1-hydroxyethyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetyl]amino]undecanoyl]piperazine-1-carboxylate has a molecular weight of 581.76 g/mol, XLogP of 1.74, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[11-[[2-[(3S)-3-[(1R)-1-hydroxyethyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetyl]amino]undecanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 46855644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).