N-[5-[3-butan-2-yl-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentyl]-N-hydroxyacetamide

C31H47N5O7 — CID 74992794

About N-[5-[3-butan-2-yl-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentyl]-N-hydroxyacetamide

N-[5-[3-butan-2-yl-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentyl]-N-hydroxyacetamide (PubChem CID 74992794) has the molecular formula C31H47N5O7 and a molecular weight of 601.75 g/mol. Its IUPAC name is N-[5-[3-butan-2-yl-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentyl]-N-hydroxyacetamide.

Molecular Properties

• Compound Name: N-[5-[3-butan-2-yl-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentyl]-N-hydroxyacetamide
• PubChem CID: 74992794
• Molecular Formula: C31H47N5O7
• Molecular Weight: 601.75 g/mol
• Exact Mass: 601.35
• IUPAC Name: N-[5-[3-butan-2-yl-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentyl]-N-hydroxyacetamide
• SMILES: CCC(C)C1NC(=O)C(Cc2ccc(OC)cc2)NC(=O)C(CCCCCN(O)C(C)=O)NC(=O)C2CCCCN2C1=O
• InChI: InChI=1S/C31H47N5O7/c1-5-20(2)27-31(41)35-17-10-8-12-26(35)30(40)32-24(11-7-6-9-18-36(42)21(3)37)28(38)33-25(29(39)34-27)19-22-13-15-23(43-4)16-14-22/h13-16,20,24-27,42H,5-12,17-19H2,1-4H3,(H,32,40)(H,33,38)(H,34,39)
• InChIKey: AWQWRNOUONAGSD-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 157.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.75
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-butan-2-yl-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentyl]-N-hydroxyacetamide?

The IUPAC name of N-[5-[3-butan-2-yl-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentyl]-N-hydroxyacetamide (CID 74992794) is N-[5-[3-butan-2-yl-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentyl]-N-hydroxyacetamide.

What is the SMILES notation for N-[5-[3-butan-2-yl-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentyl]-N-hydroxyacetamide?

The canonical SMILES for N-[5-[3-butan-2-yl-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentyl]-N-hydroxyacetamide is CCC(C)C1NC(=O)C(Cc2ccc(OC)cc2)NC(=O)C(CCCCCN(O)C(C)=O)NC(=O)C2CCCCN2C1=O.

What is the InChIKey of N-[5-[3-butan-2-yl-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentyl]-N-hydroxyacetamide?

The InChIKey is AWQWRNOUONAGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N5O7/c1-5-20(2)27-31(41)35-17-10-8-12-26(35)30(40)32-24(11-7-6-9-18-36(42)21(3)37)28(38)33-25(29(39)34-27)19-22-13-15-23(43-4)16-14-22/h13-16,20,24-27,42H,5-12,17-19H2,1-4H3,(H,32,40)(H,33,38)(H,34,39).

What are the key properties of N-[5-[3-butan-2-yl-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentyl]-N-hydroxyacetamide?

N-[5-[3-butan-2-yl-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentyl]-N-hydroxyacetamide has a molecular weight of 601.75 g/mol, XLogP of 1.93, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-butan-2-yl-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentyl]-N-hydroxyacetamide is sourced from PubChem (CID 74992794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).