benzyl 4-[(2S)-4-methyl-2-[2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetyl]oxypentanoyl]piperazine-1-carboxylate

C29H44N4O8 — CID 58010940

About benzyl 4-[(2S)-4-methyl-2-[2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetyl]oxypentanoyl]piperazine-1-carboxylate

benzyl 4-[(2S)-4-methyl-2-[2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetyl]oxypentanoyl]piperazine-1-carboxylate (PubChem CID 58010940) has the molecular formula C29H44N4O8 and a molecular weight of 576.69 g/mol. Its IUPAC name is benzyl 4-[(2S)-4-methyl-2-[2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetyl]oxypentanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[(2S)-4-methyl-2-[2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetyl]oxypentanoyl]piperazine-1-carboxylate
• PubChem CID: 58010940
• Molecular Formula: C29H44N4O8
• Molecular Weight: 576.69 g/mol
• Exact Mass: 576.32
• IUPAC Name: benzyl 4-[(2S)-4-methyl-2-[2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetyl]oxypentanoyl]piperazine-1-carboxylate
• SMILES: CC(C)C[C@H](OC(=O)CN(C)C(=O)CN(C)C(=O)OC(C)(C)C)C(=O)N1CCN(C(=O)OCc2ccccc2)CC1
• InChI: InChI=1S/C29H44N4O8/c1-21(2)17-23(40-25(35)19-30(6)24(34)18-31(7)27(37)41-29(3,4)5)26(36)32-13-15-33(16-14-32)28(38)39-20-22-11-9-8-10-12-22/h8-12,21,23H,13-20H2,1-7H3/t23-/m0/s1
• InChIKey: ZJGWKCWGBAMLSF-QHCPKHFHSA-N
• XLogP: 2.75
• TPSA: 126.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.69
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(2S)-4-methyl-2-[2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetyl]oxypentanoyl]piperazine-1-carboxylate?

The IUPAC name of benzyl 4-[(2S)-4-methyl-2-[2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetyl]oxypentanoyl]piperazine-1-carboxylate (CID 58010940) is benzyl 4-[(2S)-4-methyl-2-[2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetyl]oxypentanoyl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl 4-[(2S)-4-methyl-2-[2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetyl]oxypentanoyl]piperazine-1-carboxylate?

The canonical SMILES for benzyl 4-[(2S)-4-methyl-2-[2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetyl]oxypentanoyl]piperazine-1-carboxylate is CC(C)C[C@H](OC(=O)CN(C)C(=O)CN(C)C(=O)OC(C)(C)C)C(=O)N1CCN(C(=O)OCc2ccccc2)CC1.

What is the InChIKey of benzyl 4-[(2S)-4-methyl-2-[2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetyl]oxypentanoyl]piperazine-1-carboxylate?

The InChIKey is ZJGWKCWGBAMLSF-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H44N4O8/c1-21(2)17-23(40-25(35)19-30(6)24(34)18-31(7)27(37)41-29(3,4)5)26(36)32-13-15-33(16-14-32)28(38)39-20-22-11-9-8-10-12-22/h8-12,21,23H,13-20H2,1-7H3/t23-/m0/s1.

What are the key properties of benzyl 4-[(2S)-4-methyl-2-[2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetyl]oxypentanoyl]piperazine-1-carboxylate?

benzyl 4-[(2S)-4-methyl-2-[2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetyl]oxypentanoyl]piperazine-1-carboxylate has a molecular weight of 576.69 g/mol, XLogP of 2.75, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[(2S)-4-methyl-2-[2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetyl]oxypentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 58010940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).