2-[[2-[(2-cyclooctyloxyacetyl)amino]acetyl]amino]-N-[2-[[2-(9-methyl-16-oxo-6-propyl-5,7,12-trioxahexacyclo[9.9.1.02,9.04,8.013,18.013,21]henicosa-14,17-dien-8-yl)-2-oxoethoxy]methylamino]-2-oxoethyl]acetamide

C41H58N4O11 — CID 154992997

About 2-[[2-[(2-cyclooctyloxyacetyl)amino]acetyl]amino]-N-[2-[[2-(9-methyl-16-oxo-6-propyl-5,7,12-trioxahexacyclo[9.9.1.02,9.04,8.013,18.013,21]henicosa-14,17-dien-8-yl)-2-oxoethoxy]methylamino]-2-oxoethyl]acetamide

2-[[2-[(2-cyclooctyloxyacetyl)amino]acetyl]amino]-N-[2-[[2-(9-methyl-16-oxo-6-propyl-5,7,12-trioxahexacyclo[9.9.1.02,9.04,8.013,18.013,21]henicosa-14,17-dien-8-yl)-2-oxoethoxy]methylamino]-2-oxoethyl]acetamide (PubChem CID 154992997) has the molecular formula C41H58N4O11 and a molecular weight of 782.93 g/mol. Its IUPAC name is 2-[[2-[(2-cyclooctyloxyacetyl)amino]acetyl]amino]-N-[2-[[2-(9-methyl-16-oxo-6-propyl-5,7,12-trioxahexacyclo[9.9.1.02,9.04,8.013,18.013,21]henicosa-14,17-dien-8-yl)-2-oxoethoxy]methylamino]-2-oxoethyl]acetamide.

Molecular Properties

• Compound Name: 2-[[2-[(2-cyclooctyloxyacetyl)amino]acetyl]amino]-N-[2-[[2-(9-methyl-16-oxo-6-propyl-5,7,12-trioxahexacyclo[9.9.1.02,9.04,8.013,18.013,21]henicosa-14,17-dien-8-yl)-2-oxoethoxy]methylamino]-2-oxoethyl]acetamide
• PubChem CID: 154992997
• Molecular Formula: C41H58N4O11
• Molecular Weight: 782.93 g/mol
• Exact Mass: 782.41
• IUPAC Name: 2-[[2-[(2-cyclooctyloxyacetyl)amino]acetyl]amino]-N-[2-[[2-(9-methyl-16-oxo-6-propyl-5,7,12-trioxahexacyclo[9.9.1.02,9.04,8.013,18.013,21]henicosa-14,17-dien-8-yl)-2-oxoethoxy]methylamino]-2-oxoethyl]acetamide
• SMILES: CCCC1OC2CC3C4CCC5=CC(=O)C=CC56OC(CC3(C)C2(C(=O)COCNC(=O)CNC(=O)CNC(=O)CNC(=O)COC2CCCCCCC2)O1)C46
• InChI: InChI=1S/C41H58N4O11/c1-3-9-37-54-32-17-29-28-13-12-25-16-26(46)14-15-40(25)38(28)30(55-40)18-39(29,2)41(32,56-37)31(47)22-52-24-45-35(50)21-43-33(48)19-42-34(49)20-44-36(51)23-53-27-10-7-5-4-6-8-11-27/h14-16,27-30,32,37-38H,3-13,17-24H2,1-2H3,(H,42,49)(H,43,48)(H,44,51)(H,45,50)
• InChIKey: WRFRSBNHLSAOMJ-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 196.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.93
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-cyclooctyloxyacetyl)amino]acetyl]amino]-N-[2-[[2-(9-methyl-16-oxo-6-propyl-5,7,12-trioxahexacyclo[9.9.1.02,9.04,8.013,18.013,21]henicosa-14,17-dien-8-yl)-2-oxoethoxy]methylamino]-2-oxoethyl]acetamide?

The IUPAC name of 2-[[2-[(2-cyclooctyloxyacetyl)amino]acetyl]amino]-N-[2-[[2-(9-methyl-16-oxo-6-propyl-5,7,12-trioxahexacyclo[9.9.1.02,9.04,8.013,18.013,21]henicosa-14,17-dien-8-yl)-2-oxoethoxy]methylamino]-2-oxoethyl]acetamide (CID 154992997) is 2-[[2-[(2-cyclooctyloxyacetyl)amino]acetyl]amino]-N-[2-[[2-(9-methyl-16-oxo-6-propyl-5,7,12-trioxahexacyclo[9.9.1.02,9.04,8.013,18.013,21]henicosa-14,17-dien-8-yl)-2-oxoethoxy]methylamino]-2-oxoethyl]acetamide.

What is the SMILES notation for 2-[[2-[(2-cyclooctyloxyacetyl)amino]acetyl]amino]-N-[2-[[2-(9-methyl-16-oxo-6-propyl-5,7,12-trioxahexacyclo[9.9.1.02,9.04,8.013,18.013,21]henicosa-14,17-dien-8-yl)-2-oxoethoxy]methylamino]-2-oxoethyl]acetamide?

The canonical SMILES for 2-[[2-[(2-cyclooctyloxyacetyl)amino]acetyl]amino]-N-[2-[[2-(9-methyl-16-oxo-6-propyl-5,7,12-trioxahexacyclo[9.9.1.02,9.04,8.013,18.013,21]henicosa-14,17-dien-8-yl)-2-oxoethoxy]methylamino]-2-oxoethyl]acetamide is CCCC1OC2CC3C4CCC5=CC(=O)C=CC56OC(CC3(C)C2(C(=O)COCNC(=O)CNC(=O)CNC(=O)CNC(=O)COC2CCCCCCC2)O1)C46.

What is the InChIKey of 2-[[2-[(2-cyclooctyloxyacetyl)amino]acetyl]amino]-N-[2-[[2-(9-methyl-16-oxo-6-propyl-5,7,12-trioxahexacyclo[9.9.1.02,9.04,8.013,18.013,21]henicosa-14,17-dien-8-yl)-2-oxoethoxy]methylamino]-2-oxoethyl]acetamide?

The InChIKey is WRFRSBNHLSAOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H58N4O11/c1-3-9-37-54-32-17-29-28-13-12-25-16-26(46)14-15-40(25)38(28)30(55-40)18-39(29,2)41(32,56-37)31(47)22-52-24-45-35(50)21-43-33(48)19-42-34(49)20-44-36(51)23-53-27-10-7-5-4-6-8-11-27/h14-16,27-30,32,37-38H,3-13,17-24H2,1-2H3,(H,42,49)(H,43,48)(H,44,51)(H,45,50).

What are the key properties of 2-[[2-[(2-cyclooctyloxyacetyl)amino]acetyl]amino]-N-[2-[[2-(9-methyl-16-oxo-6-propyl-5,7,12-trioxahexacyclo[9.9.1.02,9.04,8.013,18.013,21]henicosa-14,17-dien-8-yl)-2-oxoethoxy]methylamino]-2-oxoethyl]acetamide?

2-[[2-[(2-cyclooctyloxyacetyl)amino]acetyl]amino]-N-[2-[[2-(9-methyl-16-oxo-6-propyl-5,7,12-trioxahexacyclo[9.9.1.02,9.04,8.013,18.013,21]henicosa-14,17-dien-8-yl)-2-oxoethoxy]methylamino]-2-oxoethyl]acetamide has a molecular weight of 782.93 g/mol, XLogP of 2.06, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(2-cyclooctyloxyacetyl)amino]acetyl]amino]-N-[2-[[2-(9-methyl-16-oxo-6-propyl-5,7,12-trioxahexacyclo[9.9.1.02,9.04,8.013,18.013,21]henicosa-14,17-dien-8-yl)-2-oxoethoxy]methylamino]-2-oxoethyl]acetamide is sourced from PubChem (CID 154992997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).