2-[(1S,2R,3S,4S,5R,6S)-3-acetyloxy-2,6-diazido-5-[(2R,3R,6S)-3-azido-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-4-hydroxycyclohexyl]acetic acid

C31H36N10O9 — CID 175781432

About 2-[(1S,2R,3S,4S,5R,6S)-3-acetyloxy-2,6-diazido-5-[(2R,3R,6S)-3-azido-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-4-hydroxycyclohexyl]acetic acid

2-[(1S,2R,3S,4S,5R,6S)-3-acetyloxy-2,6-diazido-5-[(2R,3R,6S)-3-azido-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-4-hydroxycyclohexyl]acetic acid (PubChem CID 175781432) has the molecular formula C31H36N10O9 and a molecular weight of 692.69 g/mol. Its IUPAC name is 2-[(1S,2R,3S,4S,5R,6S)-3-acetyloxy-2,6-diazido-5-[(2R,3R,6S)-3-azido-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-4-hydroxycyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1S,2R,3S,4S,5R,6S)-3-acetyloxy-2,6-diazido-5-[(2R,3R,6S)-3-azido-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-4-hydroxycyclohexyl]acetic acid
• PubChem CID: 175781432
• Molecular Formula: C31H36N10O9
• Molecular Weight: 692.69 g/mol
• Exact Mass: 692.27
• IUPAC Name: 2-[(1S,2R,3S,4S,5R,6S)-3-acetyloxy-2,6-diazido-5-[(2R,3R,6S)-3-azido-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-4-hydroxycyclohexyl]acetic acid
• SMILES: CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CN(Cc3ccccc3)C(=O)OCc3ccccc3)CC[C@H]2N=[N+]=[N-])[C@@H](N=[N+]=[N-])[C@H](CC(=O)O)[C@H]1N=[N+]=[N-]
• InChI: InChI=1S/C31H36N10O9/c1-18(42)48-28-25(36-39-33)22(14-24(43)44)26(37-40-34)29(27(28)45)50-30-23(35-38-32)13-12-21(49-30)16-41(15-19-8-4-2-5-9-19)31(46)47-17-20-10-6-3-7-11-20/h2-11,21-23,25-30,45H,12-17H2,1H3,(H,43,44)/t21-,22+,23+,25+,26-,27+,28-,29+,30+/m0/s1
• InChIKey: VGBQJARYBFRNTA-XQHCVMBTSA-N
• XLogP: 5.15
• TPSA: 278.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.69
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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 2-[(1S,2R,3S,4S,5R,6S)-3-acetyloxy-2,6-diazido-5-[(2R,3R,6S)-3-azido-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-4-hydroxycyclohexyl]acetic acid?

The IUPAC name of 2-[(1S,2R,3S,4S,5R,6S)-3-acetyloxy-2,6-diazido-5-[(2R,3R,6S)-3-azido-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-4-hydroxycyclohexyl]acetic acid (CID 175781432) is 2-[(1S,2R,3S,4S,5R,6S)-3-acetyloxy-2,6-diazido-5-[(2R,3R,6S)-3-azido-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-4-hydroxycyclohexyl]acetic acid.

What is the SMILES notation for 2-[(1S,2R,3S,4S,5R,6S)-3-acetyloxy-2,6-diazido-5-[(2R,3R,6S)-3-azido-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-4-hydroxycyclohexyl]acetic acid?

The canonical SMILES for 2-[(1S,2R,3S,4S,5R,6S)-3-acetyloxy-2,6-diazido-5-[(2R,3R,6S)-3-azido-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-4-hydroxycyclohexyl]acetic acid is CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CN(Cc3ccccc3)C(=O)OCc3ccccc3)CC[C@H]2N=[N+]=[N-])[C@@H](N=[N+]=[N-])[C@H](CC(=O)O)[C@H]1N=[N+]=[N-].

What is the InChIKey of 2-[(1S,2R,3S,4S,5R,6S)-3-acetyloxy-2,6-diazido-5-[(2R,3R,6S)-3-azido-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-4-hydroxycyclohexyl]acetic acid?

The InChIKey is VGBQJARYBFRNTA-XQHCVMBTSA-N. The full InChI is InChI=1S/C31H36N10O9/c1-18(42)48-28-25(36-39-33)22(14-24(43)44)26(37-40-34)29(27(28)45)50-30-23(35-38-32)13-12-21(49-30)16-41(15-19-8-4-2-5-9-19)31(46)47-17-20-10-6-3-7-11-20/h2-11,21-23,25-30,45H,12-17H2,1H3,(H,43,44)/t21-,22+,23+,25+,26-,27+,28-,29+,30+/m0/s1.

What are the key properties of 2-[(1S,2R,3S,4S,5R,6S)-3-acetyloxy-2,6-diazido-5-[(2R,3R,6S)-3-azido-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-4-hydroxycyclohexyl]acetic acid?

2-[(1S,2R,3S,4S,5R,6S)-3-acetyloxy-2,6-diazido-5-[(2R,3R,6S)-3-azido-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-4-hydroxycyclohexyl]acetic acid has a molecular weight of 692.69 g/mol, XLogP of 5.15, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2R,3S,4S,5R,6S)-3-acetyloxy-2,6-diazido-5-[(2R,3R,6S)-3-azido-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-4-hydroxycyclohexyl]acetic acid is sourced from PubChem (CID 175781432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).