[(1S,2S)-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]-4,6-diazido-2-hydroxycyclohexyl] acetate

C31H40N8O6 — CID 167267430

About [(1S,2S)-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]-4,6-diazido-2-hydroxycyclohexyl] acetate

[(1S,2S)-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]-4,6-diazido-2-hydroxycyclohexyl] acetate (PubChem CID 167267430) has the molecular formula C31H40N8O6 and a molecular weight of 620.71 g/mol. Its IUPAC name is [(1S,2S)-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]-4,6-diazido-2-hydroxycyclohexyl] acetate.

Molecular Properties

• Compound Name: [(1S,2S)-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]-4,6-diazido-2-hydroxycyclohexyl] acetate
• PubChem CID: 167267430
• Molecular Formula: C31H40N8O6
• Molecular Weight: 620.71 g/mol
• Exact Mass: 620.31
• IUPAC Name: [(1S,2S)-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]-4,6-diazido-2-hydroxycyclohexyl] acetate
• SMILES: CC[C@@H]([C@@H]1CC[C@@H](N)C(C2C(N=[N+]=[N-])CC(N=[N+]=[N-])[C@H](OC(C)=O)[C@H]2O)O1)N(Cc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C31H40N8O6/c1-3-25(39(17-20-10-6-4-7-11-20)31(42)43-18-21-12-8-5-9-13-21)26-15-14-22(32)29(45-26)27-23(35-37-33)16-24(36-38-34)30(28(27)41)44-19(2)40/h4-13,22-30,41H,3,14-18,32H2,1-2H3/t22-,23?,24?,25+,26+,27?,28+,29?,30+/m1/s1
• InChIKey: KCXANCNLWIGULR-WJJSDWCISA-N
• XLogP: 5.15
• TPSA: 208.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.71
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 [(1S,2S)-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]-4,6-diazido-2-hydroxycyclohexyl] acetate?

The IUPAC name of [(1S,2S)-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]-4,6-diazido-2-hydroxycyclohexyl] acetate (CID 167267430) is [(1S,2S)-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]-4,6-diazido-2-hydroxycyclohexyl] acetate.

What is the SMILES notation for [(1S,2S)-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]-4,6-diazido-2-hydroxycyclohexyl] acetate?

The canonical SMILES for [(1S,2S)-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]-4,6-diazido-2-hydroxycyclohexyl] acetate is CC[C@@H]([C@@H]1CC[C@@H](N)C(C2C(N=[N+]=[N-])CC(N=[N+]=[N-])[C@H](OC(C)=O)[C@H]2O)O1)N(Cc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of [(1S,2S)-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]-4,6-diazido-2-hydroxycyclohexyl] acetate?

The InChIKey is KCXANCNLWIGULR-WJJSDWCISA-N. The full InChI is InChI=1S/C31H40N8O6/c1-3-25(39(17-20-10-6-4-7-11-20)31(42)43-18-21-12-8-5-9-13-21)26-15-14-22(32)29(45-26)27-23(35-37-33)16-24(36-38-34)30(28(27)41)44-19(2)40/h4-13,22-30,41H,3,14-18,32H2,1-2H3/t22-,23?,24?,25+,26+,27?,28+,29?,30+/m1/s1.

What are the key properties of [(1S,2S)-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]-4,6-diazido-2-hydroxycyclohexyl] acetate?

[(1S,2S)-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]-4,6-diazido-2-hydroxycyclohexyl] acetate has a molecular weight of 620.71 g/mol, XLogP of 5.15, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]-4,6-diazido-2-hydroxycyclohexyl] acetate is sourced from PubChem (CID 167267430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).