methyl (2S,4S,6S)-4-acetyloxy-6-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate

C36H41N3O14 — CID 166997833

About methyl (2S,4S,6S)-4-acetyloxy-6-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate

methyl (2S,4S,6S)-4-acetyloxy-6-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate (PubChem CID 166997833) has the molecular formula C36H41N3O14 and a molecular weight of 739.73 g/mol. Its IUPAC name is methyl (2S,4S,6S)-4-acetyloxy-6-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4S,6S)-4-acetyloxy-6-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
• PubChem CID: 166997833
• Molecular Formula: C36H41N3O14
• Molecular Weight: 739.73 g/mol
• Exact Mass: 739.26
• IUPAC Name: methyl (2S,4S,6S)-4-acetyloxy-6-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
• SMILES: COC(=O)[C@@H]1C[C@H](OC(C)=O)C[C@H](Oc2ccc(COC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2C(=O)NCCNC(=O)COC2C#CCCCCC2)O1
• InChI: InChI=1S/C36H41N3O14/c1-23(40)50-28-19-31(35(43)47-2)53-33(20-28)52-30-15-10-24(21-49-36(44)51-27-13-11-25(12-14-27)39(45)46)18-29(30)34(42)38-17-16-37-32(41)22-48-26-8-6-4-3-5-7-9-26/h10-15,18,26,28,31,33H,3-6,8,16-17,19-22H2,1-2H3,(H,37,41)(H,38,42)/t26?,28-,31-,33+/m0/s1
• InChIKey: COMQHQIMVLLLGK-NSXGHAOMSA-N
• XLogP: 3.50
• TPSA: 217.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.73
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,6S)-4-acetyloxy-6-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate?

The IUPAC name of methyl (2S,4S,6S)-4-acetyloxy-6-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate (CID 166997833) is methyl (2S,4S,6S)-4-acetyloxy-6-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,4S,6S)-4-acetyloxy-6-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate?

The canonical SMILES for methyl (2S,4S,6S)-4-acetyloxy-6-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate is COC(=O)[C@@H]1C[C@H](OC(C)=O)C[C@H](Oc2ccc(COC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2C(=O)NCCNC(=O)COC2C#CCCCCC2)O1.

What is the InChIKey of methyl (2S,4S,6S)-4-acetyloxy-6-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate?

The InChIKey is COMQHQIMVLLLGK-NSXGHAOMSA-N. The full InChI is InChI=1S/C36H41N3O14/c1-23(40)50-28-19-31(35(43)47-2)53-33(20-28)52-30-15-10-24(21-49-36(44)51-27-13-11-25(12-14-27)39(45)46)18-29(30)34(42)38-17-16-37-32(41)22-48-26-8-6-4-3-5-7-9-26/h10-15,18,26,28,31,33H,3-6,8,16-17,19-22H2,1-2H3,(H,37,41)(H,38,42)/t26?,28-,31-,33+/m0/s1.

What are the key properties of methyl (2S,4S,6S)-4-acetyloxy-6-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate?

methyl (2S,4S,6S)-4-acetyloxy-6-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate has a molecular weight of 739.73 g/mol, XLogP of 3.50, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4S,6S)-4-acetyloxy-6-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate is sourced from PubChem (CID 166997833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).