2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]-N-(3-aminopropyl)pentanamide

C17H31N3O7 — CID 174237825

About 2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]-N-(3-aminopropyl)pentanamide

2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]-N-(3-aminopropyl)pentanamide (PubChem CID 174237825) has the molecular formula C17H31N3O7 and a molecular weight of 389.45 g/mol. Its IUPAC name is 2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]-N-(3-aminopropyl)pentanamide.

Molecular Properties

• Compound Name: 2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]-N-(3-aminopropyl)pentanamide
• PubChem CID: 174237825
• Molecular Formula: C17H31N3O7
• Molecular Weight: 389.45 g/mol
• Exact Mass: 389.22
• IUPAC Name: 2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]-N-(3-aminopropyl)pentanamide
• SMILES: CCCC(OC[C@@]12CO[C@@H](O1)[C@H](NC(C)=O)[C@@H](O)[C@H]2O)C(=O)NCCCN
• InChI: InChI=1S/C17H31N3O7/c1-3-5-11(15(24)19-7-4-6-18)25-8-17-9-26-16(27-17)12(20-10(2)21)13(22)14(17)23/h11-14,16,22-23H,3-9,18H2,1-2H3,(H,19,24)(H,20,21)/t11?,12-,13-,14-,16+,17+/m1/s1
• InChIKey: YHAUVPLPJOFRAB-YOKHKGOUSA-N
• XLogP: -2.01
• TPSA: 152.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.45
LogP ≤ 5	-2.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]-N-(3-aminopropyl)pentanamide?

The IUPAC name of 2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]-N-(3-aminopropyl)pentanamide (CID 174237825) is 2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]-N-(3-aminopropyl)pentanamide.

What is the SMILES notation for 2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]-N-(3-aminopropyl)pentanamide?

The canonical SMILES for 2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]-N-(3-aminopropyl)pentanamide is CCCC(OC[C@@]12CO[C@@H](O1)[C@H](NC(C)=O)[C@@H](O)[C@H]2O)C(=O)NCCCN.

What is the InChIKey of 2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]-N-(3-aminopropyl)pentanamide?

The InChIKey is YHAUVPLPJOFRAB-YOKHKGOUSA-N. The full InChI is InChI=1S/C17H31N3O7/c1-3-5-11(15(24)19-7-4-6-18)25-8-17-9-26-16(27-17)12(20-10(2)21)13(22)14(17)23/h11-14,16,22-23H,3-9,18H2,1-2H3,(H,19,24)(H,20,21)/t11?,12-,13-,14-,16+,17+/m1/s1.

What are the key properties of 2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]-N-(3-aminopropyl)pentanamide?

2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]-N-(3-aminopropyl)pentanamide has a molecular weight of 389.45 g/mol, XLogP of -2.01, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]-N-(3-aminopropyl)pentanamide is sourced from PubChem (CID 174237825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).