[(2R,3R,4R,5R,6R)-4,5-diamino-2-(aminomethyl)-6-[(1R,2S,3S,4R,6S)-2,3-diacetyloxy-4,6-diaminocyclohexyl]oxyoxan-3-yl] 4-nitrobenzoate

C23H34N6O10 — CID 167267452

About [(2R,3R,4R,5R,6R)-4,5-diamino-2-(aminomethyl)-6-[(1R,2S,3S,4R,6S)-2,3-diacetyloxy-4,6-diaminocyclohexyl]oxyoxan-3-yl] 4-nitrobenzoate

[(2R,3R,4R,5R,6R)-4,5-diamino-2-(aminomethyl)-6-[(1R,2S,3S,4R,6S)-2,3-diacetyloxy-4,6-diaminocyclohexyl]oxyoxan-3-yl] 4-nitrobenzoate (PubChem CID 167267452) has the molecular formula C23H34N6O10 and a molecular weight of 554.56 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-4,5-diamino-2-(aminomethyl)-6-[(1R,2S,3S,4R,6S)-2,3-diacetyloxy-4,6-diaminocyclohexyl]oxyoxan-3-yl] 4-nitrobenzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6R)-4,5-diamino-2-(aminomethyl)-6-[(1R,2S,3S,4R,6S)-2,3-diacetyloxy-4,6-diaminocyclohexyl]oxyoxan-3-yl] 4-nitrobenzoate
• PubChem CID: 167267452
• Molecular Formula: C23H34N6O10
• Molecular Weight: 554.56 g/mol
• Exact Mass: 554.23
• IUPAC Name: [(2R,3R,4R,5R,6R)-4,5-diamino-2-(aminomethyl)-6-[(1R,2S,3S,4R,6S)-2,3-diacetyloxy-4,6-diaminocyclohexyl]oxyoxan-3-yl] 4-nitrobenzoate
• SMILES: CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](N)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](N)[C@H]1N
• InChI: InChI=1S/C23H34N6O10/c1-9(30)35-18-13(25)7-14(26)19(21(18)36-10(2)31)39-23-17(28)16(27)20(15(8-24)37-23)38-22(32)11-3-5-12(6-4-11)29(33)34/h3-6,13-21,23H,7-8,24-28H2,1-2H3/t13-,14+,15-,16-,17-,18+,19-,20+,21-,23-/m1/s1
• InChIKey: XEMYOZZTXYJWEJ-YJQGYLKJSA-N
• XLogP: -2.23
• TPSA: 270.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.56
LogP ≤ 5	-2.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-4,5-diamino-2-(aminomethyl)-6-[(1R,2S,3S,4R,6S)-2,3-diacetyloxy-4,6-diaminocyclohexyl]oxyoxan-3-yl] 4-nitrobenzoate?

The IUPAC name of [(2R,3R,4R,5R,6R)-4,5-diamino-2-(aminomethyl)-6-[(1R,2S,3S,4R,6S)-2,3-diacetyloxy-4,6-diaminocyclohexyl]oxyoxan-3-yl] 4-nitrobenzoate (CID 167267452) is [(2R,3R,4R,5R,6R)-4,5-diamino-2-(aminomethyl)-6-[(1R,2S,3S,4R,6S)-2,3-diacetyloxy-4,6-diaminocyclohexyl]oxyoxan-3-yl] 4-nitrobenzoate.

What is the SMILES notation for [(2R,3R,4R,5R,6R)-4,5-diamino-2-(aminomethyl)-6-[(1R,2S,3S,4R,6S)-2,3-diacetyloxy-4,6-diaminocyclohexyl]oxyoxan-3-yl] 4-nitrobenzoate?

The canonical SMILES for [(2R,3R,4R,5R,6R)-4,5-diamino-2-(aminomethyl)-6-[(1R,2S,3S,4R,6S)-2,3-diacetyloxy-4,6-diaminocyclohexyl]oxyoxan-3-yl] 4-nitrobenzoate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](N)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](N)[C@H]1N.

What is the InChIKey of [(2R,3R,4R,5R,6R)-4,5-diamino-2-(aminomethyl)-6-[(1R,2S,3S,4R,6S)-2,3-diacetyloxy-4,6-diaminocyclohexyl]oxyoxan-3-yl] 4-nitrobenzoate?

The InChIKey is XEMYOZZTXYJWEJ-YJQGYLKJSA-N. The full InChI is InChI=1S/C23H34N6O10/c1-9(30)35-18-13(25)7-14(26)19(21(18)36-10(2)31)39-23-17(28)16(27)20(15(8-24)37-23)38-22(32)11-3-5-12(6-4-11)29(33)34/h3-6,13-21,23H,7-8,24-28H2,1-2H3/t13-,14+,15-,16-,17-,18+,19-,20+,21-,23-/m1/s1.

What are the key properties of [(2R,3R,4R,5R,6R)-4,5-diamino-2-(aminomethyl)-6-[(1R,2S,3S,4R,6S)-2,3-diacetyloxy-4,6-diaminocyclohexyl]oxyoxan-3-yl] 4-nitrobenzoate?

[(2R,3R,4R,5R,6R)-4,5-diamino-2-(aminomethyl)-6-[(1R,2S,3S,4R,6S)-2,3-diacetyloxy-4,6-diaminocyclohexyl]oxyoxan-3-yl] 4-nitrobenzoate has a molecular weight of 554.56 g/mol, XLogP of -2.23, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6R)-4,5-diamino-2-(aminomethyl)-6-[(1R,2S,3S,4R,6S)-2,3-diacetyloxy-4,6-diaminocyclohexyl]oxyoxan-3-yl] 4-nitrobenzoate is sourced from PubChem (CID 167267452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).