4-azido-N-[[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R)-2-(hexacosanoylamino)-3,4-dihydroxyhexadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]benzamide

C55H99N5O9 — CID 42613420

About 4-azido-N-[[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R)-2-(hexacosanoylamino)-3,4-dihydroxyhexadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]benzamide

4-azido-N-[[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R)-2-(hexacosanoylamino)-3,4-dihydroxyhexadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]benzamide (PubChem CID 42613420) has the molecular formula C55H99N5O9 and a molecular weight of 974.42 g/mol. Its IUPAC name is 4-azido-N-[[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R)-2-(hexacosanoylamino)-3,4-dihydroxyhexadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-azido-N-[[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R)-2-(hexacosanoylamino)-3,4-dihydroxyhexadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]benzamide
• PubChem CID: 42613420
• Molecular Formula: C55H99N5O9
• Molecular Weight: 974.42 g/mol
• Exact Mass: 973.74
• IUPAC Name: 4-azido-N-[[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R)-2-(hexacosanoylamino)-3,4-dihydroxyhexadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]benzamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CNC(=O)c2ccc(N=[N+]=[N-])cc2)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)CCCCCCCCCCCC
• InChI: InChI=1S/C55H99N5O9/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-49(62)58-46(50(63)47(61)36-34-32-30-28-14-12-10-8-6-4-2)43-68-55-53(66)52(65)51(64)48(69-55)42-57-54(67)44-38-40-45(41-39-44)59-60-56/h38-41,46-48,50-53,55,61,63-66H,3-37,42-43H2,1-2H3,(H,57,67)(H,58,62)/t46-,47+,48+,50+,51-,52-,53+,55-/m0/s1
• InChIKey: IYEDOUPNTFEVRC-UDBIVYBQSA-N
• XLogP: 12.08
• TPSA: 226.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 45
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.42
LogP ≤ 5	12.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-azido-N-[[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R)-2-(hexacosanoylamino)-3,4-dihydroxyhexadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]benzamide?

The IUPAC name of 4-azido-N-[[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R)-2-(hexacosanoylamino)-3,4-dihydroxyhexadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]benzamide (CID 42613420) is 4-azido-N-[[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R)-2-(hexacosanoylamino)-3,4-dihydroxyhexadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]benzamide.

What is the SMILES notation for 4-azido-N-[[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R)-2-(hexacosanoylamino)-3,4-dihydroxyhexadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]benzamide?

The canonical SMILES for 4-azido-N-[[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R)-2-(hexacosanoylamino)-3,4-dihydroxyhexadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]benzamide is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CNC(=O)c2ccc(N=[N+]=[N-])cc2)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)CCCCCCCCCCCC.

What is the InChIKey of 4-azido-N-[[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R)-2-(hexacosanoylamino)-3,4-dihydroxyhexadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]benzamide?

The InChIKey is IYEDOUPNTFEVRC-UDBIVYBQSA-N. The full InChI is InChI=1S/C55H99N5O9/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-49(62)58-46(50(63)47(61)36-34-32-30-28-14-12-10-8-6-4-2)43-68-55-53(66)52(65)51(64)48(69-55)42-57-54(67)44-38-40-45(41-39-44)59-60-56/h38-41,46-48,50-53,55,61,63-66H,3-37,42-43H2,1-2H3,(H,57,67)(H,58,62)/t46-,47+,48+,50+,51-,52-,53+,55-/m0/s1.

What are the key properties of 4-azido-N-[[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R)-2-(hexacosanoylamino)-3,4-dihydroxyhexadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]benzamide?

4-azido-N-[[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R)-2-(hexacosanoylamino)-3,4-dihydroxyhexadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]benzamide has a molecular weight of 974.42 g/mol, XLogP of 12.08, 45 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-azido-N-[[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R)-2-(hexacosanoylamino)-3,4-dihydroxyhexadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]benzamide is sourced from PubChem (CID 42613420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).