[(1S,2S,3R,4S)-2-acetyloxy-6-azido-3-[(2R)-3-azido-6-[(R)-(benzylamino)-phenylmethyl]oxan-2-yl]oxy-4-methylcyclohexyl] acetate

C30H37N7O6 — CID 139575591

About [(1S,2S,3R,4S)-2-acetyloxy-6-azido-3-[(2R)-3-azido-6-[(R)-(benzylamino)-phenylmethyl]oxan-2-yl]oxy-4-methylcyclohexyl] acetate

[(1S,2S,3R,4S)-2-acetyloxy-6-azido-3-[(2R)-3-azido-6-[(R)-(benzylamino)-phenylmethyl]oxan-2-yl]oxy-4-methylcyclohexyl] acetate (PubChem CID 139575591) has the molecular formula C30H37N7O6 and a molecular weight of 591.67 g/mol. Its IUPAC name is [(1S,2S,3R,4S)-2-acetyloxy-6-azido-3-[(2R)-3-azido-6-[(R)-(benzylamino)-phenylmethyl]oxan-2-yl]oxy-4-methylcyclohexyl] acetate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S)-2-acetyloxy-6-azido-3-[(2R)-3-azido-6-[(R)-(benzylamino)-phenylmethyl]oxan-2-yl]oxy-4-methylcyclohexyl] acetate
• PubChem CID: 139575591
• Molecular Formula: C30H37N7O6
• Molecular Weight: 591.67 g/mol
• Exact Mass: 591.28
• IUPAC Name: [(1S,2S,3R,4S)-2-acetyloxy-6-azido-3-[(2R)-3-azido-6-[(R)-(benzylamino)-phenylmethyl]oxan-2-yl]oxy-4-methylcyclohexyl] acetate
• SMILES: CC(=O)O[C@H]1[C@H](O[C@H]2OC([C@H](NCc3ccccc3)c3ccccc3)CCC2N=[N+]=[N-])[C@@H](C)CC(N=[N+]=[N-])[C@@H]1OC(C)=O
• InChI: InChI=1S/C30H37N7O6/c1-18-16-24(35-37-32)28(40-19(2)38)29(41-20(3)39)27(18)43-30-23(34-36-31)14-15-25(42-30)26(22-12-8-5-9-13-22)33-17-21-10-6-4-7-11-21/h4-13,18,23-30,33H,14-17H2,1-3H3/t18-,23?,24?,25?,26+,27+,28-,29-,30+/m0/s1
• InChIKey: PIMUWFAYVNETCL-ANYOMYFPSA-N
• XLogP: 5.67
• TPSA: 180.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.67
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
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,3R,4S)-2-acetyloxy-6-azido-3-[(2R)-3-azido-6-[(R)-(benzylamino)-phenylmethyl]oxan-2-yl]oxy-4-methylcyclohexyl] acetate?

The IUPAC name of [(1S,2S,3R,4S)-2-acetyloxy-6-azido-3-[(2R)-3-azido-6-[(R)-(benzylamino)-phenylmethyl]oxan-2-yl]oxy-4-methylcyclohexyl] acetate (CID 139575591) is [(1S,2S,3R,4S)-2-acetyloxy-6-azido-3-[(2R)-3-azido-6-[(R)-(benzylamino)-phenylmethyl]oxan-2-yl]oxy-4-methylcyclohexyl] acetate.

What is the SMILES notation for [(1S,2S,3R,4S)-2-acetyloxy-6-azido-3-[(2R)-3-azido-6-[(R)-(benzylamino)-phenylmethyl]oxan-2-yl]oxy-4-methylcyclohexyl] acetate?

The canonical SMILES for [(1S,2S,3R,4S)-2-acetyloxy-6-azido-3-[(2R)-3-azido-6-[(R)-(benzylamino)-phenylmethyl]oxan-2-yl]oxy-4-methylcyclohexyl] acetate is CC(=O)O[C@H]1[C@H](O[C@H]2OC([C@H](NCc3ccccc3)c3ccccc3)CCC2N=[N+]=[N-])[C@@H](C)CC(N=[N+]=[N-])[C@@H]1OC(C)=O.

What is the InChIKey of [(1S,2S,3R,4S)-2-acetyloxy-6-azido-3-[(2R)-3-azido-6-[(R)-(benzylamino)-phenylmethyl]oxan-2-yl]oxy-4-methylcyclohexyl] acetate?

The InChIKey is PIMUWFAYVNETCL-ANYOMYFPSA-N. The full InChI is InChI=1S/C30H37N7O6/c1-18-16-24(35-37-32)28(40-19(2)38)29(41-20(3)39)27(18)43-30-23(34-36-31)14-15-25(42-30)26(22-12-8-5-9-13-22)33-17-21-10-6-4-7-11-21/h4-13,18,23-30,33H,14-17H2,1-3H3/t18-,23?,24?,25?,26+,27+,28-,29-,30+/m0/s1.

What are the key properties of [(1S,2S,3R,4S)-2-acetyloxy-6-azido-3-[(2R)-3-azido-6-[(R)-(benzylamino)-phenylmethyl]oxan-2-yl]oxy-4-methylcyclohexyl] acetate?

[(1S,2S,3R,4S)-2-acetyloxy-6-azido-3-[(2R)-3-azido-6-[(R)-(benzylamino)-phenylmethyl]oxan-2-yl]oxy-4-methylcyclohexyl] acetate has a molecular weight of 591.67 g/mol, XLogP of 5.67, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S)-2-acetyloxy-6-azido-3-[(2R)-3-azido-6-[(R)-(benzylamino)-phenylmethyl]oxan-2-yl]oxy-4-methylcyclohexyl] acetate is sourced from PubChem (CID 139575591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).