3,4-dihydroxy-5-[[3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-(2-methylbutyl)-2-propan-2-yloctanamide

C31H49N5O6 — CID 67921613

About 3,4-dihydroxy-5-[[3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-(2-methylbutyl)-2-propan-2-yloctanamide

3,4-dihydroxy-5-[[3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-(2-methylbutyl)-2-propan-2-yloctanamide (PubChem CID 67921613) has the molecular formula C31H49N5O6 and a molecular weight of 587.76 g/mol. Its IUPAC name is 3,4-dihydroxy-5-[[3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-(2-methylbutyl)-2-propan-2-yloctanamide.

Molecular Properties

• Compound Name: 3,4-dihydroxy-5-[[3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-(2-methylbutyl)-2-propan-2-yloctanamide
• PubChem CID: 67921613
• Molecular Formula: C31H49N5O6
• Molecular Weight: 587.76 g/mol
• Exact Mass: 587.37
• IUPAC Name: 3,4-dihydroxy-5-[[3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-(2-methylbutyl)-2-propan-2-yloctanamide
• SMILES: CCC(C)CNC(=O)C(C(C)C)C(O)C(O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)COc1ccccc1
• InChI: InChI=1S/C31H49N5O6/c1-7-21(6)15-33-31(41)27(20(4)5)29(39)28(38)24(13-19(2)3)36-30(40)25(14-22-16-32-18-34-22)35-26(37)17-42-23-11-9-8-10-12-23/h8-12,16,18-21,24-25,27-29,38-39H,7,13-15,17H2,1-6H3,(H,32,34)(H,33,41)(H,35,37)(H,36,40)
• InChIKey: WZFXKVNGOPMEIY-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 165.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.76
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-5-[[3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-(2-methylbutyl)-2-propan-2-yloctanamide?

The IUPAC name of 3,4-dihydroxy-5-[[3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-(2-methylbutyl)-2-propan-2-yloctanamide (CID 67921613) is 3,4-dihydroxy-5-[[3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-(2-methylbutyl)-2-propan-2-yloctanamide.

What is the SMILES notation for 3,4-dihydroxy-5-[[3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-(2-methylbutyl)-2-propan-2-yloctanamide?

The canonical SMILES for 3,4-dihydroxy-5-[[3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-(2-methylbutyl)-2-propan-2-yloctanamide is CCC(C)CNC(=O)C(C(C)C)C(O)C(O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)COc1ccccc1.

What is the InChIKey of 3,4-dihydroxy-5-[[3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-(2-methylbutyl)-2-propan-2-yloctanamide?

The InChIKey is WZFXKVNGOPMEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N5O6/c1-7-21(6)15-33-31(41)27(20(4)5)29(39)28(38)24(13-19(2)3)36-30(40)25(14-22-16-32-18-34-22)35-26(37)17-42-23-11-9-8-10-12-23/h8-12,16,18-21,24-25,27-29,38-39H,7,13-15,17H2,1-6H3,(H,32,34)(H,33,41)(H,35,37)(H,36,40).

What are the key properties of 3,4-dihydroxy-5-[[3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-(2-methylbutyl)-2-propan-2-yloctanamide?

3,4-dihydroxy-5-[[3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-(2-methylbutyl)-2-propan-2-yloctanamide has a molecular weight of 587.76 g/mol, XLogP of 2.20, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dihydroxy-5-[[3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-(2-methylbutyl)-2-propan-2-yloctanamide is sourced from PubChem (CID 67921613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).