(4S,5R,6R)-N-[2-(dimethylamino)ethyl]-5-(hexadecanoylamino)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide

C29H57N3O8 — CID 139683635

About (4S,5R,6R)-N-[2-(dimethylamino)ethyl]-5-(hexadecanoylamino)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide

(4S,5R,6R)-N-[2-(dimethylamino)ethyl]-5-(hexadecanoylamino)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide (PubChem CID 139683635) has the molecular formula C29H57N3O8 and a molecular weight of 575.79 g/mol. Its IUPAC name is (4S,5R,6R)-N-[2-(dimethylamino)ethyl]-5-(hexadecanoylamino)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide.

Molecular Properties

• Compound Name: (4S,5R,6R)-N-[2-(dimethylamino)ethyl]-5-(hexadecanoylamino)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide
• PubChem CID: 139683635
• Molecular Formula: C29H57N3O8
• Molecular Weight: 575.79 g/mol
• Exact Mass: 575.41
• IUPAC Name: (4S,5R,6R)-N-[2-(dimethylamino)ethyl]-5-(hexadecanoylamino)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)NCCN(C)C)C[C@@H]1O
• InChI: InChI=1S/C29H57N3O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(36)31-25-22(34)20-29(39,28(38)30-18-19-32(2)3)40-27(25)26(37)23(35)21-33/h22-23,25-27,33-35,37,39H,4-21H2,1-3H3,(H,30,38)(H,31,36)/t22-,23+,25+,26+,27+,29?/m0/s1
• InChIKey: ZRXALSQDKINGOA-SVHFJZPWSA-N
• XLogP: 1.18
• TPSA: 171.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.79
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-N-[2-(dimethylamino)ethyl]-5-(hexadecanoylamino)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide?

The IUPAC name of (4S,5R,6R)-N-[2-(dimethylamino)ethyl]-5-(hexadecanoylamino)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide (CID 139683635) is (4S,5R,6R)-N-[2-(dimethylamino)ethyl]-5-(hexadecanoylamino)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide.

What is the SMILES notation for (4S,5R,6R)-N-[2-(dimethylamino)ethyl]-5-(hexadecanoylamino)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide?

The canonical SMILES for (4S,5R,6R)-N-[2-(dimethylamino)ethyl]-5-(hexadecanoylamino)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide is CCCCCCCCCCCCCCCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)NCCN(C)C)C[C@@H]1O.

What is the InChIKey of (4S,5R,6R)-N-[2-(dimethylamino)ethyl]-5-(hexadecanoylamino)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide?

The InChIKey is ZRXALSQDKINGOA-SVHFJZPWSA-N. The full InChI is InChI=1S/C29H57N3O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(36)31-25-22(34)20-29(39,28(38)30-18-19-32(2)3)40-27(25)26(37)23(35)21-33/h22-23,25-27,33-35,37,39H,4-21H2,1-3H3,(H,30,38)(H,31,36)/t22-,23+,25+,26+,27+,29?/m0/s1.

What are the key properties of (4S,5R,6R)-N-[2-(dimethylamino)ethyl]-5-(hexadecanoylamino)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide?

(4S,5R,6R)-N-[2-(dimethylamino)ethyl]-5-(hexadecanoylamino)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide has a molecular weight of 575.79 g/mol, XLogP of 1.18, 22 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,6R)-N-[2-(dimethylamino)ethyl]-5-(hexadecanoylamino)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide is sourced from PubChem (CID 139683635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).