benzyl 4-[2-acetamidoethyl-[2-acetamido-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]butanoate

C27H44N4O6 — CID 161017499

About benzyl 4-[2-acetamidoethyl-[2-acetamido-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]butanoate

benzyl 4-[2-acetamidoethyl-[2-acetamido-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]butanoate (PubChem CID 161017499) has the molecular formula C27H44N4O6 and a molecular weight of 520.67 g/mol. Its IUPAC name is benzyl 4-[2-acetamidoethyl-[2-acetamido-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]butanoate.

Molecular Properties

• Compound Name: benzyl 4-[2-acetamidoethyl-[2-acetamido-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]butanoate
• PubChem CID: 161017499
• Molecular Formula: C27H44N4O6
• Molecular Weight: 520.67 g/mol
• Exact Mass: 520.33
• IUPAC Name: benzyl 4-[2-acetamidoethyl-[2-acetamido-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]butanoate
• SMILES: CC(=O)NCCN(CCCC(=O)OCc1ccccc1)CC(CCCNC(=O)OC(C)(C)C)NC(C)=O
• InChI: InChI=1S/C27H44N4O6/c1-21(32)28-16-18-31(17-10-14-25(34)36-20-23-11-7-6-8-12-23)19-24(30-22(2)33)13-9-15-29-26(35)37-27(3,4)5/h6-8,11-12,24H,9-10,13-20H2,1-5H3,(H,28,32)(H,29,35)(H,30,33)
• InChIKey: HYAYPZQZCGUNFB-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.67
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	3
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 benzyl 4-[2-acetamidoethyl-[2-acetamido-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]butanoate?

The IUPAC name of benzyl 4-[2-acetamidoethyl-[2-acetamido-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]butanoate (CID 161017499) is benzyl 4-[2-acetamidoethyl-[2-acetamido-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]butanoate.

What is the SMILES notation for benzyl 4-[2-acetamidoethyl-[2-acetamido-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]butanoate?

The canonical SMILES for benzyl 4-[2-acetamidoethyl-[2-acetamido-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]butanoate is CC(=O)NCCN(CCCC(=O)OCc1ccccc1)CC(CCCNC(=O)OC(C)(C)C)NC(C)=O.

What is the InChIKey of benzyl 4-[2-acetamidoethyl-[2-acetamido-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]butanoate?

The InChIKey is HYAYPZQZCGUNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4O6/c1-21(32)28-16-18-31(17-10-14-25(34)36-20-23-11-7-6-8-12-23)19-24(30-22(2)33)13-9-15-29-26(35)37-27(3,4)5/h6-8,11-12,24H,9-10,13-20H2,1-5H3,(H,28,32)(H,29,35)(H,30,33).

What are the key properties of benzyl 4-[2-acetamidoethyl-[2-acetamido-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]butanoate?

benzyl 4-[2-acetamidoethyl-[2-acetamido-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]butanoate has a molecular weight of 520.67 g/mol, XLogP of 2.76, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[2-acetamidoethyl-[2-acetamido-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]butanoate is sourced from PubChem (CID 161017499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).