N-(2-hydroxy-5-methylhex-1-en-3-yl)-2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]butanamide

C25H39N5O6 — CID 59071906

About N-(2-hydroxy-5-methylhex-1-en-3-yl)-2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]butanamide

N-(2-hydroxy-5-methylhex-1-en-3-yl)-2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]butanamide (PubChem CID 59071906) has the molecular formula C25H39N5O6 and a molecular weight of 505.62 g/mol. Its IUPAC name is N-(2-hydroxy-5-methylhex-1-en-3-yl)-2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]butanamide.

Molecular Properties

• Compound Name: N-(2-hydroxy-5-methylhex-1-en-3-yl)-2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]butanamide
• PubChem CID: 59071906
• Molecular Formula: C25H39N5O6
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.29
• IUPAC Name: N-(2-hydroxy-5-methylhex-1-en-3-yl)-2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]butanamide
• SMILES: C=C(O)C(CC(C)C)NC(=O)C(CC)NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC
• InChI: InChI=1S/C25H39N5O6/c1-6-19(25(36)30-20(16(4)31)11-15(2)3)29-23(34)14-27-22(33)13-28-24(35)21(26-5)12-17-7-9-18(32)10-8-17/h7-10,15,19-21,26,31-32H,4,6,11-14H2,1-3,5H3,(H,27,33)(H,28,35)(H,29,34)(H,30,36)
• InChIKey: WKBQXRQRQXUTLB-UHFFFAOYSA-N
• XLogP: 0.25
• TPSA: 168.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-5-methylhex-1-en-3-yl)-2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]butanamide?

The IUPAC name of N-(2-hydroxy-5-methylhex-1-en-3-yl)-2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]butanamide (CID 59071906) is N-(2-hydroxy-5-methylhex-1-en-3-yl)-2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]butanamide.

What is the SMILES notation for N-(2-hydroxy-5-methylhex-1-en-3-yl)-2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]butanamide?

The canonical SMILES for N-(2-hydroxy-5-methylhex-1-en-3-yl)-2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]butanamide is C=C(O)C(CC(C)C)NC(=O)C(CC)NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC.

What is the InChIKey of N-(2-hydroxy-5-methylhex-1-en-3-yl)-2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]butanamide?

The InChIKey is WKBQXRQRQXUTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O6/c1-6-19(25(36)30-20(16(4)31)11-15(2)3)29-23(34)14-27-22(33)13-28-24(35)21(26-5)12-17-7-9-18(32)10-8-17/h7-10,15,19-21,26,31-32H,4,6,11-14H2,1-3,5H3,(H,27,33)(H,28,35)(H,29,34)(H,30,36).

What are the key properties of N-(2-hydroxy-5-methylhex-1-en-3-yl)-2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]butanamide?

N-(2-hydroxy-5-methylhex-1-en-3-yl)-2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]butanamide has a molecular weight of 505.62 g/mol, XLogP of 0.25, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hydroxy-5-methylhex-1-en-3-yl)-2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]butanamide is sourced from PubChem (CID 59071906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).