benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]ethyl]-N-benzylcarbamate;(1S,2R,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxycyclohexane-1,2-diol

C41H62N14O10 — CID 167588805

About benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]ethyl]-N-benzylcarbamate;(1S,2R,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxycyclohexane-1,2-diol

benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]ethyl]-N-benzylcarbamate;(1S,2R,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxycyclohexane-1,2-diol (PubChem CID 167588805) has the molecular formula C41H62N14O10 and a molecular weight of 911.03 g/mol. Its IUPAC name is benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]ethyl]-N-benzylcarbamate;(1S,2R,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxycyclohexane-1,2-diol.

Molecular Properties

• Compound Name: benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]ethyl]-N-benzylcarbamate;(1S,2R,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxycyclohexane-1,2-diol
• PubChem CID: 167588805
• Molecular Formula: C41H62N14O10
• Molecular Weight: 911.03 g/mol
• Exact Mass: 910.48
• IUPAC Name: benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]ethyl]-N-benzylcarbamate;(1S,2R,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxycyclohexane-1,2-diol
• SMILES: C[C@@H]([C@@H]1CC[C@@H](N=[N+]=[N-])[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N=[N+]=[N-])C[C@@H]2N=[N+]=[N-])O1)N(Cc1ccccc1)C(=O)OCc1ccccc1.C[C@H](N)[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)O1
• InChI: InChI=1S/C28H34N10O6.C13H28N4O4/c1-17(38(15-18-8-4-2-5-9-18)28(41)42-16-19-10-6-3-7-11-19)23-13-12-20(32-35-29)27(43-23)44-26-22(34-37-31)14-21(33-36-30)24(39)25(26)40;1-5(14)9-3-2-6(15)13(20-9)21-12-8(17)4-7(16)10(18)11(12)19/h2-11,17,20-27,39-40H,12-16H2,1H3;5-13,18-19H,2-4,14-17H2,1H3/t17-,20+,21+,22-,23-,24-,25+,26+,27+;5-,6+,7+,8-,9-,10-,11+,12+,13+/m00/s1
• InChIKey: IDQCMCQXCSZMTK-HILMHSHJSA-N
• XLogP: 2.60
• TPSA: 397.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.03
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

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 benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]ethyl]-N-benzylcarbamate;(1S,2R,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxycyclohexane-1,2-diol?

The IUPAC name of benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]ethyl]-N-benzylcarbamate;(1S,2R,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxycyclohexane-1,2-diol (CID 167588805) is benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]ethyl]-N-benzylcarbamate;(1S,2R,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxycyclohexane-1,2-diol.

What is the SMILES notation for benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]ethyl]-N-benzylcarbamate;(1S,2R,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxycyclohexane-1,2-diol?

The canonical SMILES for benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]ethyl]-N-benzylcarbamate;(1S,2R,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxycyclohexane-1,2-diol is C[C@@H]([C@@H]1CC[C@@H](N=[N+]=[N-])[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N=[N+]=[N-])C[C@@H]2N=[N+]=[N-])O1)N(Cc1ccccc1)C(=O)OCc1ccccc1.C[C@H](N)[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)O1.

What is the InChIKey of benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]ethyl]-N-benzylcarbamate;(1S,2R,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxycyclohexane-1,2-diol?

The InChIKey is IDQCMCQXCSZMTK-HILMHSHJSA-N. The full InChI is InChI=1S/C28H34N10O6.C13H28N4O4/c1-17(38(15-18-8-4-2-5-9-18)28(41)42-16-19-10-6-3-7-11-19)23-13-12-20(32-35-29)27(43-23)44-26-22(34-37-31)14-21(33-36-30)24(39)25(26)40;1-5(14)9-3-2-6(15)13(20-9)21-12-8(17)4-7(16)10(18)11(12)19/h2-11,17,20-27,39-40H,12-16H2,1H3;5-13,18-19H,2-4,14-17H2,1H3/t17-,20+,21+,22-,23-,24-,25+,26+,27+;5-,6+,7+,8-,9-,10-,11+,12+,13+/m00/s1.

What are the key properties of benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]ethyl]-N-benzylcarbamate;(1S,2R,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxycyclohexane-1,2-diol?

benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]ethyl]-N-benzylcarbamate;(1S,2R,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxycyclohexane-1,2-diol has a molecular weight of 911.03 g/mol, XLogP of 2.60, 14 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]ethyl]-N-benzylcarbamate;(1S,2R,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxycyclohexane-1,2-diol is sourced from PubChem (CID 167588805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).