(2S,4S,5S)-5-azido-N-ethyl-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide

C28H39FN4O5 — CID 71019490

About (2S,4S,5S)-5-azido-N-ethyl-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide

(2S,4S,5S)-5-azido-N-ethyl-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide (PubChem CID 71019490) has the molecular formula C28H39FN4O5 and a molecular weight of 530.64 g/mol. Its IUPAC name is (2S,4S,5S)-5-azido-N-ethyl-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide.

Molecular Properties

• Compound Name: (2S,4S,5S)-5-azido-N-ethyl-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide
• PubChem CID: 71019490
• Molecular Formula: C28H39FN4O5
• Molecular Weight: 530.64 g/mol
• Exact Mass: 530.29
• IUPAC Name: (2S,4S,5S)-5-azido-N-ethyl-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide
• SMILES: CCNC(=O)[C@@H](C[C@H](O)[C@H](COCc1ccc(-c2ccc(F)cc2)c(OCCCOC)c1)N=[N+]=[N-])C(C)C
• InChI: InChI=1S/C28H39FN4O5/c1-5-31-28(35)24(19(2)3)16-26(34)25(32-33-30)18-37-17-20-7-12-23(21-8-10-22(29)11-9-21)27(15-20)38-14-6-13-36-4/h7-12,15,19,24-26,34H,5-6,13-14,16-18H2,1-4H3,(H,31,35)/t24-,25-,26-/m0/s1
• InChIKey: QVLKDTHFSHEFIH-GSDHBNRESA-N
• XLogP: 5.26
• TPSA: 125.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.64
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 (2S,4S,5S)-5-azido-N-ethyl-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide?

The IUPAC name of (2S,4S,5S)-5-azido-N-ethyl-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide (CID 71019490) is (2S,4S,5S)-5-azido-N-ethyl-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide.

What is the SMILES notation for (2S,4S,5S)-5-azido-N-ethyl-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide?

The canonical SMILES for (2S,4S,5S)-5-azido-N-ethyl-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide is CCNC(=O)[C@@H](C[C@H](O)[C@H](COCc1ccc(-c2ccc(F)cc2)c(OCCCOC)c1)N=[N+]=[N-])C(C)C.

What is the InChIKey of (2S,4S,5S)-5-azido-N-ethyl-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide?

The InChIKey is QVLKDTHFSHEFIH-GSDHBNRESA-N. The full InChI is InChI=1S/C28H39FN4O5/c1-5-31-28(35)24(19(2)3)16-26(34)25(32-33-30)18-37-17-20-7-12-23(21-8-10-22(29)11-9-21)27(15-20)38-14-6-13-36-4/h7-12,15,19,24-26,34H,5-6,13-14,16-18H2,1-4H3,(H,31,35)/t24-,25-,26-/m0/s1.

What are the key properties of (2S,4S,5S)-5-azido-N-ethyl-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide?

(2S,4S,5S)-5-azido-N-ethyl-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide has a molecular weight of 530.64 g/mol, XLogP of 5.26, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5S)-5-azido-N-ethyl-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide is sourced from PubChem (CID 71019490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).