[4-(4-phenylbuta-1,3-diynyl)phenyl]methyl N-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]carbamate

C31H37N3O7 — CID 147079223

About [4-(4-phenylbuta-1,3-diynyl)phenyl]methyl N-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]carbamate

[4-(4-phenylbuta-1,3-diynyl)phenyl]methyl N-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]carbamate (PubChem CID 147079223) has the molecular formula C31H37N3O7 and a molecular weight of 563.65 g/mol. Its IUPAC name is [4-(4-phenylbuta-1,3-diynyl)phenyl]methyl N-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: [4-(4-phenylbuta-1,3-diynyl)phenyl]methyl N-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]carbamate
• PubChem CID: 147079223
• Molecular Formula: C31H37N3O7
• Molecular Weight: 563.65 g/mol
• Exact Mass: 563.26
• IUPAC Name: [4-(4-phenylbuta-1,3-diynyl)phenyl]methyl N-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCOCCOCCNC(=O)CNC(=O)OCc1ccc(C#CC#Cc2ccccc2)cc1
• InChI: InChI=1S/C31H37N3O7/c1-31(2,3)41-30(37)33-18-20-39-22-21-38-19-17-32-28(35)23-34-29(36)40-24-27-15-13-26(14-16-27)12-8-7-11-25-9-5-4-6-10-25/h4-6,9-10,13-16H,17-24H2,1-3H3,(H,32,35)(H,33,37)(H,34,36)
• InChIKey: BGOQWLHXSCMNEP-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 124.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.65
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(4-phenylbuta-1,3-diynyl)phenyl]methyl N-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]carbamate?

The IUPAC name of [4-(4-phenylbuta-1,3-diynyl)phenyl]methyl N-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]carbamate (CID 147079223) is [4-(4-phenylbuta-1,3-diynyl)phenyl]methyl N-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for [4-(4-phenylbuta-1,3-diynyl)phenyl]methyl N-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]carbamate?

The canonical SMILES for [4-(4-phenylbuta-1,3-diynyl)phenyl]methyl N-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCCOCCOCCNC(=O)CNC(=O)OCc1ccc(C#CC#Cc2ccccc2)cc1.

What is the InChIKey of [4-(4-phenylbuta-1,3-diynyl)phenyl]methyl N-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]carbamate?

The InChIKey is BGOQWLHXSCMNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O7/c1-31(2,3)41-30(37)33-18-20-39-22-21-38-19-17-32-28(35)23-34-29(36)40-24-27-15-13-26(14-16-27)12-8-7-11-25-9-5-4-6-10-25/h4-6,9-10,13-16H,17-24H2,1-3H3,(H,32,35)(H,33,37)(H,34,36).

What are the key properties of [4-(4-phenylbuta-1,3-diynyl)phenyl]methyl N-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]carbamate?

[4-(4-phenylbuta-1,3-diynyl)phenyl]methyl N-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]carbamate has a molecular weight of 563.65 g/mol, XLogP of 2.99, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-phenylbuta-1,3-diynyl)phenyl]methyl N-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 147079223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).