2-[(2R)-3-butoxy-2-hydroxy-4-(hydroxymethyl)-6-methyl-3,4-dihydro-2H-pyridin-1-yl]-N-[2-[2-[[2-[(2R,4S)-3-butoxy-2-hydroxy-4-(hydroxymethyl)-6-methyl-3,4-dihydro-2H-pyridin-1-yl]acetyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethyl]acetamide

C37H69N5O11 — CID 90175930

About 2-[(2R)-3-butoxy-2-hydroxy-4-(hydroxymethyl)-6-methyl-3,4-dihydro-2H-pyridin-1-yl]-N-[2-[2-[[2-[(2R,4S)-3-butoxy-2-hydroxy-4-(hydroxymethyl)-6-methyl-3,4-dihydro-2H-pyridin-1-yl]acetyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethyl]acetamide

2-[(2R)-3-butoxy-2-hydroxy-4-(hydroxymethyl)-6-methyl-3,4-dihydro-2H-pyridin-1-yl]-N-[2-[2-[[2-[(2R,4S)-3-butoxy-2-hydroxy-4-(hydroxymethyl)-6-methyl-3,4-dihydro-2H-pyridin-1-yl]acetyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethyl]acetamide (PubChem CID 90175930) has the molecular formula C37H69N5O11 and a molecular weight of 759.98 g/mol. Its IUPAC name is 2-[(2R)-3-butoxy-2-hydroxy-4-(hydroxymethyl)-6-methyl-3,4-dihydro-2H-pyridin-1-yl]-N-[2-[2-[[2-[(2R,4S)-3-butoxy-2-hydroxy-4-(hydroxymethyl)-6-methyl-3,4-dihydro-2H-pyridin-1-yl]acetyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2R)-3-butoxy-2-hydroxy-4-(hydroxymethyl)-6-methyl-3,4-dihydro-2H-pyridin-1-yl]-N-[2-[2-[[2-[(2R,4S)-3-butoxy-2-hydroxy-4-(hydroxymethyl)-6-methyl-3,4-dihydro-2H-pyridin-1-yl]acetyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethyl]acetamide
• PubChem CID: 90175930
• Molecular Formula: C37H69N5O11
• Molecular Weight: 759.98 g/mol
• Exact Mass: 759.50
• IUPAC Name: 2-[(2R)-3-butoxy-2-hydroxy-4-(hydroxymethyl)-6-methyl-3,4-dihydro-2H-pyridin-1-yl]-N-[2-[2-[[2-[(2R,4S)-3-butoxy-2-hydroxy-4-(hydroxymethyl)-6-methyl-3,4-dihydro-2H-pyridin-1-yl]acetyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethyl]acetamide
• SMILES: CCCCOC1C(CO)C=C(C)N(CC(=O)NCCN(CCNC(=O)CN2C(C)=C[C@@H](CO)C(OCCCC)[C@H]2O)CCOCCOCCOC)[C@@H]1O
• InChI: InChI=1S/C37H69N5O11/c1-6-8-15-52-34-30(26-43)22-28(3)41(36(34)47)24-32(45)38-10-12-40(14-17-50-20-21-51-19-18-49-5)13-11-39-33(46)25-42-29(4)23-31(27-44)35(37(42)48)53-16-9-7-2/h22-23,30-31,34-37,43-44,47-48H,6-21,24-27H2,1-5H3,(H,38,45)(H,39,46)/t30-,31?,34?,35?,36+,37+/m0/s1
• InChIKey: LYMYWJSVBFZJFM-FNSSDPLVSA-N
• XLogP: -0.14
• TPSA: 194.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.98
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-3-butoxy-2-hydroxy-4-(hydroxymethyl)-6-methyl-3,4-dihydro-2H-pyridin-1-yl]-N-[2-[2-[[2-[(2R,4S)-3-butoxy-2-hydroxy-4-(hydroxymethyl)-6-methyl-3,4-dihydro-2H-pyridin-1-yl]acetyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethyl]acetamide?

The IUPAC name of 2-[(2R)-3-butoxy-2-hydroxy-4-(hydroxymethyl)-6-methyl-3,4-dihydro-2H-pyridin-1-yl]-N-[2-[2-[[2-[(2R,4S)-3-butoxy-2-hydroxy-4-(hydroxymethyl)-6-methyl-3,4-dihydro-2H-pyridin-1-yl]acetyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethyl]acetamide (CID 90175930) is 2-[(2R)-3-butoxy-2-hydroxy-4-(hydroxymethyl)-6-methyl-3,4-dihydro-2H-pyridin-1-yl]-N-[2-[2-[[2-[(2R,4S)-3-butoxy-2-hydroxy-4-(hydroxymethyl)-6-methyl-3,4-dihydro-2H-pyridin-1-yl]acetyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethyl]acetamide.

What is the SMILES notation for 2-[(2R)-3-butoxy-2-hydroxy-4-(hydroxymethyl)-6-methyl-3,4-dihydro-2H-pyridin-1-yl]-N-[2-[2-[[2-[(2R,4S)-3-butoxy-2-hydroxy-4-(hydroxymethyl)-6-methyl-3,4-dihydro-2H-pyridin-1-yl]acetyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethyl]acetamide?

The canonical SMILES for 2-[(2R)-3-butoxy-2-hydroxy-4-(hydroxymethyl)-6-methyl-3,4-dihydro-2H-pyridin-1-yl]-N-[2-[2-[[2-[(2R,4S)-3-butoxy-2-hydroxy-4-(hydroxymethyl)-6-methyl-3,4-dihydro-2H-pyridin-1-yl]acetyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethyl]acetamide is CCCCOC1C(CO)C=C(C)N(CC(=O)NCCN(CCNC(=O)CN2C(C)=C[C@@H](CO)C(OCCCC)[C@H]2O)CCOCCOCCOC)[C@@H]1O.

What is the InChIKey of 2-[(2R)-3-butoxy-2-hydroxy-4-(hydroxymethyl)-6-methyl-3,4-dihydro-2H-pyridin-1-yl]-N-[2-[2-[[2-[(2R,4S)-3-butoxy-2-hydroxy-4-(hydroxymethyl)-6-methyl-3,4-dihydro-2H-pyridin-1-yl]acetyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethyl]acetamide?

The InChIKey is LYMYWJSVBFZJFM-FNSSDPLVSA-N. The full InChI is InChI=1S/C37H69N5O11/c1-6-8-15-52-34-30(26-43)22-28(3)41(36(34)47)24-32(45)38-10-12-40(14-17-50-20-21-51-19-18-49-5)13-11-39-33(46)25-42-29(4)23-31(27-44)35(37(42)48)53-16-9-7-2/h22-23,30-31,34-37,43-44,47-48H,6-21,24-27H2,1-5H3,(H,38,45)(H,39,46)/t30-,31?,34?,35?,36+,37+/m0/s1.

What are the key properties of 2-[(2R)-3-butoxy-2-hydroxy-4-(hydroxymethyl)-6-methyl-3,4-dihydro-2H-pyridin-1-yl]-N-[2-[2-[[2-[(2R,4S)-3-butoxy-2-hydroxy-4-(hydroxymethyl)-6-methyl-3,4-dihydro-2H-pyridin-1-yl]acetyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethyl]acetamide?

2-[(2R)-3-butoxy-2-hydroxy-4-(hydroxymethyl)-6-methyl-3,4-dihydro-2H-pyridin-1-yl]-N-[2-[2-[[2-[(2R,4S)-3-butoxy-2-hydroxy-4-(hydroxymethyl)-6-methyl-3,4-dihydro-2H-pyridin-1-yl]acetyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethyl]acetamide has a molecular weight of 759.98 g/mol, XLogP of -0.14, 29 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-3-butoxy-2-hydroxy-4-(hydroxymethyl)-6-methyl-3,4-dihydro-2H-pyridin-1-yl]-N-[2-[2-[[2-[(2R,4S)-3-butoxy-2-hydroxy-4-(hydroxymethyl)-6-methyl-3,4-dihydro-2H-pyridin-1-yl]acetyl]amino]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethyl]acetamide is sourced from PubChem (CID 90175930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).