6-[(3S,6R,9S,12R)-6-benzyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide

C28H41N5O6 — CID 59894799

About 6-[(3S,6R,9S,12R)-6-benzyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide

6-[(3S,6R,9S,12R)-6-benzyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide (PubChem CID 59894799) has the molecular formula C28H41N5O6 and a molecular weight of 543.67 g/mol. Its IUPAC name is 6-[(3S,6R,9S,12R)-6-benzyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide.

Molecular Properties

• Compound Name: 6-[(3S,6R,9S,12R)-6-benzyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide
• PubChem CID: 59894799
• Molecular Formula: C28H41N5O6
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.31
• IUPAC Name: 6-[(3S,6R,9S,12R)-6-benzyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide
• SMILES: CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCCN2C1=O
• InChI: InChI=1S/C28H41N5O6/c1-18(2)16-22-28(38)33-15-9-13-23(33)27(37)29-20(12-7-4-8-14-24(34)32-39)25(35)30-21(26(36)31-22)17-19-10-5-3-6-11-19/h3,5-6,10-11,18,20-23,39H,4,7-9,12-17H2,1-2H3,(H,29,37)(H,30,35)(H,31,36)(H,32,34)/t20-,21+,22-,23+/m0/s1
• InChIKey: WPQXJKJFPMFGMJ-GSPCLOLRSA-N
• XLogP: 1.19
• TPSA: 156.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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 6-[(3S,6R,9S,12R)-6-benzyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide?

The IUPAC name of 6-[(3S,6R,9S,12R)-6-benzyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide (CID 59894799) is 6-[(3S,6R,9S,12R)-6-benzyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide.

What is the SMILES notation for 6-[(3S,6R,9S,12R)-6-benzyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide?

The canonical SMILES for 6-[(3S,6R,9S,12R)-6-benzyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide is CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCCN2C1=O.

What is the InChIKey of 6-[(3S,6R,9S,12R)-6-benzyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide?

The InChIKey is WPQXJKJFPMFGMJ-GSPCLOLRSA-N. The full InChI is InChI=1S/C28H41N5O6/c1-18(2)16-22-28(38)33-15-9-13-23(33)27(37)29-20(12-7-4-8-14-24(34)32-39)25(35)30-21(26(36)31-22)17-19-10-5-3-6-11-19/h3,5-6,10-11,18,20-23,39H,4,7-9,12-17H2,1-2H3,(H,29,37)(H,30,35)(H,31,36)(H,32,34)/t20-,21+,22-,23+/m0/s1.

What are the key properties of 6-[(3S,6R,9S,12R)-6-benzyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide?

6-[(3S,6R,9S,12R)-6-benzyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide has a molecular weight of 543.67 g/mol, XLogP of 1.19, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S,6R,9S,12R)-6-benzyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide is sourced from PubChem (CID 59894799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).