N'-[[(1S,2R,3R,4R)-3-[(Z)-7-[hydroxy(methyl)amino]-7-oxohept-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-N-pentylpropanediamide

C23H39N3O5 — CID 88655187

About N'-[[(1S,2R,3R,4R)-3-[(Z)-7-[hydroxy(methyl)amino]-7-oxohept-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-N-pentylpropanediamide

N'-[[(1S,2R,3R,4R)-3-[(Z)-7-[hydroxy(methyl)amino]-7-oxohept-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-N-pentylpropanediamide (PubChem CID 88655187) has the molecular formula C23H39N3O5 and a molecular weight of 437.58 g/mol. Its IUPAC name is N'-[[(1S,2R,3R,4R)-3-[(Z)-7-[hydroxy(methyl)amino]-7-oxohept-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-N-pentylpropanediamide.

Molecular Properties

• Compound Name: N'-[[(1S,2R,3R,4R)-3-[(Z)-7-[hydroxy(methyl)amino]-7-oxohept-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-N-pentylpropanediamide
• PubChem CID: 88655187
• Molecular Formula: C23H39N3O5
• Molecular Weight: 437.58 g/mol
• Exact Mass: 437.29
• IUPAC Name: N'-[[(1S,2R,3R,4R)-3-[(Z)-7-[hydroxy(methyl)amino]-7-oxohept-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-N-pentylpropanediamide
• SMILES: CCCCCNC(=O)CC(=O)NC[C@H]1[C@@H](C/C=C\CCCC(=O)N(C)O)[C@H]2CC[C@@H]1O2
• InChI: InChI=1S/C23H39N3O5/c1-3-4-9-14-24-21(27)15-22(28)25-16-18-17(19-12-13-20(18)31-19)10-7-5-6-8-11-23(29)26(2)30/h5,7,17-20,30H,3-4,6,8-16H2,1-2H3,(H,24,27)(H,25,28)/b7-5-/t17-,18+,19-,20+/m1/s1
• InChIKey: DCICJBYHDHUDGC-XWVXKGBWSA-N
• XLogP: 2.56
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.58
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[[(1S,2R,3R,4R)-3-[(Z)-7-[hydroxy(methyl)amino]-7-oxohept-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-N-pentylpropanediamide?

The IUPAC name of N'-[[(1S,2R,3R,4R)-3-[(Z)-7-[hydroxy(methyl)amino]-7-oxohept-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-N-pentylpropanediamide (CID 88655187) is N'-[[(1S,2R,3R,4R)-3-[(Z)-7-[hydroxy(methyl)amino]-7-oxohept-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-N-pentylpropanediamide.

What is the SMILES notation for N'-[[(1S,2R,3R,4R)-3-[(Z)-7-[hydroxy(methyl)amino]-7-oxohept-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-N-pentylpropanediamide?

The canonical SMILES for N'-[[(1S,2R,3R,4R)-3-[(Z)-7-[hydroxy(methyl)amino]-7-oxohept-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-N-pentylpropanediamide is CCCCCNC(=O)CC(=O)NC[C@H]1[C@@H](C/C=C\CCCC(=O)N(C)O)[C@H]2CC[C@@H]1O2.

What is the InChIKey of N'-[[(1S,2R,3R,4R)-3-[(Z)-7-[hydroxy(methyl)amino]-7-oxohept-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-N-pentylpropanediamide?

The InChIKey is DCICJBYHDHUDGC-XWVXKGBWSA-N. The full InChI is InChI=1S/C23H39N3O5/c1-3-4-9-14-24-21(27)15-22(28)25-16-18-17(19-12-13-20(18)31-19)10-7-5-6-8-11-23(29)26(2)30/h5,7,17-20,30H,3-4,6,8-16H2,1-2H3,(H,24,27)(H,25,28)/b7-5-/t17-,18+,19-,20+/m1/s1.

What are the key properties of N'-[[(1S,2R,3R,4R)-3-[(Z)-7-[hydroxy(methyl)amino]-7-oxohept-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-N-pentylpropanediamide?

N'-[[(1S,2R,3R,4R)-3-[(Z)-7-[hydroxy(methyl)amino]-7-oxohept-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-N-pentylpropanediamide has a molecular weight of 437.58 g/mol, XLogP of 2.56, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[(1S,2R,3R,4R)-3-[(Z)-7-[hydroxy(methyl)amino]-7-oxohept-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-N-pentylpropanediamide is sourced from PubChem (CID 88655187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).