(2S)-2-amino-N-[(2R,3R,4R,5S,6R)-2-[dodecylcarbamoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide

C36H72N4O6 — CID 18633982

About (2S)-2-amino-N-[(2R,3R,4R,5S,6R)-2-[dodecylcarbamoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide

(2S)-2-amino-N-[(2R,3R,4R,5S,6R)-2-[dodecylcarbamoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide (PubChem CID 18633982) has the molecular formula C36H72N4O6 and a molecular weight of 656.99 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2R,3R,4R,5S,6R)-2-[dodecylcarbamoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(2R,3R,4R,5S,6R)-2-[dodecylcarbamoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
• PubChem CID: 18633982
• Molecular Formula: C36H72N4O6
• Molecular Weight: 656.99 g/mol
• Exact Mass: 656.55
• IUPAC Name: (2S)-2-amino-N-[(2R,3R,4R,5S,6R)-2-[dodecylcarbamoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
• SMILES: CCCCCCCCCCCCCCN(C(=O)NCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)[C@H](C)N
• InChI: InChI=1S/C36H72N4O6/c1-4-6-8-10-12-14-16-17-19-21-23-25-27-40(36(45)38-26-24-22-20-18-15-13-11-9-7-5-2)35-31(39-34(44)29(3)37)33(43)32(42)30(28-41)46-35/h29-33,35,41-43H,4-28,37H2,1-3H3,(H,38,45)(H,39,44)/t29-,30+,31+,32+,33+,35+/m0/s1
• InChIKey: YCNGPIMQFKEUCE-PRHLHFRISA-N
• XLogP: 5.89
• TPSA: 157.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 28
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	656.99
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2R,3R,4R,5S,6R)-2-[dodecylcarbamoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide?

The IUPAC name of (2S)-2-amino-N-[(2R,3R,4R,5S,6R)-2-[dodecylcarbamoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide (CID 18633982) is (2S)-2-amino-N-[(2R,3R,4R,5S,6R)-2-[dodecylcarbamoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide.

What is the SMILES notation for (2S)-2-amino-N-[(2R,3R,4R,5S,6R)-2-[dodecylcarbamoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide?

The canonical SMILES for (2S)-2-amino-N-[(2R,3R,4R,5S,6R)-2-[dodecylcarbamoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide is CCCCCCCCCCCCCCN(C(=O)NCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)[C@H](C)N.

What is the InChIKey of (2S)-2-amino-N-[(2R,3R,4R,5S,6R)-2-[dodecylcarbamoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide?

The InChIKey is YCNGPIMQFKEUCE-PRHLHFRISA-N. The full InChI is InChI=1S/C36H72N4O6/c1-4-6-8-10-12-14-16-17-19-21-23-25-27-40(36(45)38-26-24-22-20-18-15-13-11-9-7-5-2)35-31(39-34(44)29(3)37)33(43)32(42)30(28-41)46-35/h29-33,35,41-43H,4-28,37H2,1-3H3,(H,38,45)(H,39,44)/t29-,30+,31+,32+,33+,35+/m0/s1.

What are the key properties of (2S)-2-amino-N-[(2R,3R,4R,5S,6R)-2-[dodecylcarbamoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide?

(2S)-2-amino-N-[(2R,3R,4R,5S,6R)-2-[dodecylcarbamoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide has a molecular weight of 656.99 g/mol, XLogP of 5.89, 28 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(2R,3R,4R,5S,6R)-2-[dodecylcarbamoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide is sourced from PubChem (CID 18633982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).