[(3S,4S,6S)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-3,4-dimethyloxan-2-yl]methyl acetate

C30H40N4O6 — CID 118909386

About [(3S,4S,6S)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-3,4-dimethyloxan-2-yl]methyl acetate

[(3S,4S,6S)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-3,4-dimethyloxan-2-yl]methyl acetate (PubChem CID 118909386) has the molecular formula C30H40N4O6 and a molecular weight of 552.67 g/mol. Its IUPAC name is [(3S,4S,6S)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-3,4-dimethyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3S,4S,6S)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-3,4-dimethyloxan-2-yl]methyl acetate
• PubChem CID: 118909386
• Molecular Formula: C30H40N4O6
• Molecular Weight: 552.67 g/mol
• Exact Mass: 552.29
• IUPAC Name: [(3S,4S,6S)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-3,4-dimethyloxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1O[C@H](OCCCCCN(Cc2ccccc2)C(=O)OCc2ccccc2)C(N=[N+]=[N-])[C@@H](C)[C@@H]1C
• InChI: InChI=1S/C30H40N4O6/c1-22-23(2)28(32-33-31)29(40-27(22)21-38-24(3)35)37-18-12-6-11-17-34(19-25-13-7-4-8-14-25)30(36)39-20-26-15-9-5-10-16-26/h4-5,7-10,13-16,22-23,27-29H,6,11-12,17-21H2,1-3H3/t22-,23-,27?,28?,29-/m0/s1
• InChIKey: IYVLYJKRIXLDKR-NOPMEPNSSA-N
• XLogP: 6.25
• TPSA: 123.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 [(3S,4S,6S)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-3,4-dimethyloxan-2-yl]methyl acetate?

The IUPAC name of [(3S,4S,6S)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-3,4-dimethyloxan-2-yl]methyl acetate (CID 118909386) is [(3S,4S,6S)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-3,4-dimethyloxan-2-yl]methyl acetate.

What is the SMILES notation for [(3S,4S,6S)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-3,4-dimethyloxan-2-yl]methyl acetate?

The canonical SMILES for [(3S,4S,6S)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-3,4-dimethyloxan-2-yl]methyl acetate is CC(=O)OCC1O[C@H](OCCCCCN(Cc2ccccc2)C(=O)OCc2ccccc2)C(N=[N+]=[N-])[C@@H](C)[C@@H]1C.

What is the InChIKey of [(3S,4S,6S)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-3,4-dimethyloxan-2-yl]methyl acetate?

The InChIKey is IYVLYJKRIXLDKR-NOPMEPNSSA-N. The full InChI is InChI=1S/C30H40N4O6/c1-22-23(2)28(32-33-31)29(40-27(22)21-38-24(3)35)37-18-12-6-11-17-34(19-25-13-7-4-8-14-25)30(36)39-20-26-15-9-5-10-16-26/h4-5,7-10,13-16,22-23,27-29H,6,11-12,17-21H2,1-3H3/t22-,23-,27?,28?,29-/m0/s1.

What are the key properties of [(3S,4S,6S)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-3,4-dimethyloxan-2-yl]methyl acetate?

[(3S,4S,6S)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-3,4-dimethyloxan-2-yl]methyl acetate has a molecular weight of 552.67 g/mol, XLogP of 6.25, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S,6S)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-3,4-dimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 118909386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).