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

C30H45N5O7 — CID 11621259

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

6-[(3S,6R,9S)-3-butan-2-yl-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]-N-hydroxyhexanamide (PubChem CID 11621259) has the molecular formula C30H45N5O7 and a molecular weight of 587.72 g/mol. Its IUPAC name is 6-[(3S,6R,9S)-3-butan-2-yl-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]-N-hydroxyhexanamide.

Molecular Properties

• Compound Name: 6-[(3S,6R,9S)-3-butan-2-yl-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]-N-hydroxyhexanamide
• PubChem CID: 11621259
• Molecular Formula: C30H45N5O7
• Molecular Weight: 587.72 g/mol
• Exact Mass: 587.33
• IUPAC Name: 6-[(3S,6R,9S)-3-butan-2-yl-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]-N-hydroxyhexanamide
• SMILES: CCC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)C2CCCCN2C1=O
• InChI: InChI=1S/C30H45N5O7/c1-4-19(2)26-30(40)35-17-9-8-11-24(35)29(39)31-22(10-6-5-7-12-25(36)34-41)27(37)32-23(28(38)33-26)18-20-13-15-21(42-3)16-14-20/h13-16,19,22-24,26,41H,4-12,17-18H2,1-3H3,(H,31,39)(H,32,37)(H,33,38)(H,34,36)/t19?,22-,23+,24?,26-/m0/s1
• InChIKey: SPGYZAPRYGWWSZ-RXYMUCARSA-N
• XLogP: 1.59
• TPSA: 166.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.72
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	5
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 6-[(3S,6R,9S)-3-butan-2-yl-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]-N-hydroxyhexanamide?

The IUPAC name of 6-[(3S,6R,9S)-3-butan-2-yl-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]-N-hydroxyhexanamide (CID 11621259) is 6-[(3S,6R,9S)-3-butan-2-yl-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]-N-hydroxyhexanamide.

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

The canonical SMILES for 6-[(3S,6R,9S)-3-butan-2-yl-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]-N-hydroxyhexanamide is CCC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)C2CCCCN2C1=O.

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

The InChIKey is SPGYZAPRYGWWSZ-RXYMUCARSA-N. The full InChI is InChI=1S/C30H45N5O7/c1-4-19(2)26-30(40)35-17-9-8-11-24(35)29(39)31-22(10-6-5-7-12-25(36)34-41)27(37)32-23(28(38)33-26)18-20-13-15-21(42-3)16-14-20/h13-16,19,22-24,26,41H,4-12,17-18H2,1-3H3,(H,31,39)(H,32,37)(H,33,38)(H,34,36)/t19?,22-,23+,24?,26-/m0/s1.

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

6-[(3S,6R,9S)-3-butan-2-yl-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]-N-hydroxyhexanamide has a molecular weight of 587.72 g/mol, XLogP of 1.59, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S,6R,9S)-3-butan-2-yl-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]-N-hydroxyhexanamide is sourced from PubChem (CID 11621259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).