methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-azidobutanoylamino)-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate

C31H33N5O16 — CID 121451492

About methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-azidobutanoylamino)-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-azidobutanoylamino)-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate (PubChem CID 121451492) has the molecular formula C31H33N5O16 and a molecular weight of 731.62 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-azidobutanoylamino)-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-azidobutanoylamino)-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
• PubChem CID: 121451492
• Molecular Formula: C31H33N5O16
• Molecular Weight: 731.62 g/mol
• Exact Mass: 731.19
• IUPAC Name: methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-azidobutanoylamino)-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
• SMILES: COC(=O)[C@H]1O[C@@H](Oc2ccc(COC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2NC(=O)CCCN=[N+]=[N-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C31H33N5O16/c1-16(37)47-25-26(48-17(2)38)28(49-18(3)39)30(52-27(25)29(41)45-4)51-23-12-7-19(14-22(23)34-24(40)6-5-13-33-35-32)15-46-31(42)50-21-10-8-20(9-11-21)36(43)44/h7-12,14,25-28,30H,5-6,13,15H2,1-4H3,(H,34,40)/t25-,26-,27-,28+,30+/m0/s1
• InChIKey: VGDZCVSNIDOTPR-RKBVRRORSA-N
• XLogP: 3.41
• TPSA: 280.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.62
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-azidobutanoylamino)-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-azidobutanoylamino)-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate (CID 121451492) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-azidobutanoylamino)-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-azidobutanoylamino)-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-azidobutanoylamino)-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2ccc(COC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2NC(=O)CCCN=[N+]=[N-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-azidobutanoylamino)-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate?

The InChIKey is VGDZCVSNIDOTPR-RKBVRRORSA-N. The full InChI is InChI=1S/C31H33N5O16/c1-16(37)47-25-26(48-17(2)38)28(49-18(3)39)30(52-27(25)29(41)45-4)51-23-12-7-19(14-22(23)34-24(40)6-5-13-33-35-32)15-46-31(42)50-21-10-8-20(9-11-21)36(43)44/h7-12,14,25-28,30H,5-6,13,15H2,1-4H3,(H,34,40)/t25-,26-,27-,28+,30+/m0/s1.

What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-azidobutanoylamino)-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate?

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-azidobutanoylamino)-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate has a molecular weight of 731.62 g/mol, XLogP of 3.41, 15 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-azidobutanoylamino)-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate is sourced from PubChem (CID 121451492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).