2-azido-N-[(4S,5S)-6-ethyl-4,5-dimethyl-2-[phenyl-[4-(propan-2-ylideneamino)phenyl]methoxy]oxan-3-yl]acetamide

C27H35N5O3 — CID 159737529

About 2-azido-N-[(4S,5S)-6-ethyl-4,5-dimethyl-2-[phenyl-[4-(propan-2-ylideneamino)phenyl]methoxy]oxan-3-yl]acetamide

2-azido-N-[(4S,5S)-6-ethyl-4,5-dimethyl-2-[phenyl-[4-(propan-2-ylideneamino)phenyl]methoxy]oxan-3-yl]acetamide (PubChem CID 159737529) has the molecular formula C27H35N5O3 and a molecular weight of 477.61 g/mol. Its IUPAC name is 2-azido-N-[(4S,5S)-6-ethyl-4,5-dimethyl-2-[phenyl-[4-(propan-2-ylideneamino)phenyl]methoxy]oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-azido-N-[(4S,5S)-6-ethyl-4,5-dimethyl-2-[phenyl-[4-(propan-2-ylideneamino)phenyl]methoxy]oxan-3-yl]acetamide
• PubChem CID: 159737529
• Molecular Formula: C27H35N5O3
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.27
• IUPAC Name: 2-azido-N-[(4S,5S)-6-ethyl-4,5-dimethyl-2-[phenyl-[4-(propan-2-ylideneamino)phenyl]methoxy]oxan-3-yl]acetamide
• SMILES: CCC1OC(OC(c2ccccc2)c2ccc(N=C(C)C)cc2)C(NC(=O)CN=[N+]=[N-])[C@@H](C)[C@@H]1C
• InChI: InChI=1S/C27H35N5O3/c1-6-23-18(4)19(5)25(31-24(33)16-29-32-28)27(34-23)35-26(20-10-8-7-9-11-20)21-12-14-22(15-13-21)30-17(2)3/h7-15,18-19,23,25-27H,6,16H2,1-5H3,(H,31,33)/t18-,19-,23?,25?,26?,27?/m0/s1
• InChIKey: GBLGQEMCTHYRIB-JUJAQCORSA-N
• XLogP: 6.11
• TPSA: 108.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-azido-N-[(4S,5S)-6-ethyl-4,5-dimethyl-2-[phenyl-[4-(propan-2-ylideneamino)phenyl]methoxy]oxan-3-yl]acetamide?

The IUPAC name of 2-azido-N-[(4S,5S)-6-ethyl-4,5-dimethyl-2-[phenyl-[4-(propan-2-ylideneamino)phenyl]methoxy]oxan-3-yl]acetamide (CID 159737529) is 2-azido-N-[(4S,5S)-6-ethyl-4,5-dimethyl-2-[phenyl-[4-(propan-2-ylideneamino)phenyl]methoxy]oxan-3-yl]acetamide.

What is the SMILES notation for 2-azido-N-[(4S,5S)-6-ethyl-4,5-dimethyl-2-[phenyl-[4-(propan-2-ylideneamino)phenyl]methoxy]oxan-3-yl]acetamide?

The canonical SMILES for 2-azido-N-[(4S,5S)-6-ethyl-4,5-dimethyl-2-[phenyl-[4-(propan-2-ylideneamino)phenyl]methoxy]oxan-3-yl]acetamide is CCC1OC(OC(c2ccccc2)c2ccc(N=C(C)C)cc2)C(NC(=O)CN=[N+]=[N-])[C@@H](C)[C@@H]1C.

What is the InChIKey of 2-azido-N-[(4S,5S)-6-ethyl-4,5-dimethyl-2-[phenyl-[4-(propan-2-ylideneamino)phenyl]methoxy]oxan-3-yl]acetamide?

The InChIKey is GBLGQEMCTHYRIB-JUJAQCORSA-N. The full InChI is InChI=1S/C27H35N5O3/c1-6-23-18(4)19(5)25(31-24(33)16-29-32-28)27(34-23)35-26(20-10-8-7-9-11-20)21-12-14-22(15-13-21)30-17(2)3/h7-15,18-19,23,25-27H,6,16H2,1-5H3,(H,31,33)/t18-,19-,23?,25?,26?,27?/m0/s1.

What are the key properties of 2-azido-N-[(4S,5S)-6-ethyl-4,5-dimethyl-2-[phenyl-[4-(propan-2-ylideneamino)phenyl]methoxy]oxan-3-yl]acetamide?

2-azido-N-[(4S,5S)-6-ethyl-4,5-dimethyl-2-[phenyl-[4-(propan-2-ylideneamino)phenyl]methoxy]oxan-3-yl]acetamide has a molecular weight of 477.61 g/mol, XLogP of 6.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-azido-N-[(4S,5S)-6-ethyl-4,5-dimethyl-2-[phenyl-[4-(propan-2-ylideneamino)phenyl]methoxy]oxan-3-yl]acetamide is sourced from PubChem (CID 159737529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).