(2S,4S,5S,7S)-5-azido-N-[2,2-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide

C32H52F3N5O6 — CID 141259970

About (2S,4S,5S,7S)-5-azido-N-[2,2-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide

(2S,4S,5S,7S)-5-azido-N-[2,2-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (PubChem CID 141259970) has the molecular formula C32H52F3N5O6 and a molecular weight of 659.79 g/mol. Its IUPAC name is (2S,4S,5S,7S)-5-azido-N-[2,2-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide.

Molecular Properties

• Compound Name: (2S,4S,5S,7S)-5-azido-N-[2,2-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
• PubChem CID: 141259970
• Molecular Formula: C32H52F3N5O6
• Molecular Weight: 659.79 g/mol
• Exact Mass: 659.39
• IUPAC Name: (2S,4S,5S,7S)-5-azido-N-[2,2-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](N=[N+]=[N-])[C@@H](O)C[C@H](C(=O)NCC(C)(C)CNC(=O)C(F)(F)F)C(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C32H52F3N5O6/c1-20(2)23(14-22-10-11-27(45-8)28(15-22)46-13-9-12-44-7)16-25(39-40-36)26(41)17-24(21(3)4)29(42)37-18-31(5,6)19-38-30(43)32(33,34)35/h10-11,15,20-21,23-26,41H,9,12-14,16-19H2,1-8H3,(H,37,42)(H,38,43)/t23-,24-,25-,26-/m0/s1
• InChIKey: YTOLBERHKDTYQJ-CQJMVLFOSA-N
• XLogP: 5.84
• TPSA: 154.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.79
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
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 (2S,4S,5S,7S)-5-azido-N-[2,2-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

The IUPAC name of (2S,4S,5S,7S)-5-azido-N-[2,2-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (CID 141259970) is (2S,4S,5S,7S)-5-azido-N-[2,2-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide.

What is the SMILES notation for (2S,4S,5S,7S)-5-azido-N-[2,2-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

The canonical SMILES for (2S,4S,5S,7S)-5-azido-N-[2,2-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide is COCCCOc1cc(C[C@@H](C[C@H](N=[N+]=[N-])[C@@H](O)C[C@H](C(=O)NCC(C)(C)CNC(=O)C(F)(F)F)C(C)C)C(C)C)ccc1OC.

What is the InChIKey of (2S,4S,5S,7S)-5-azido-N-[2,2-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

The InChIKey is YTOLBERHKDTYQJ-CQJMVLFOSA-N. The full InChI is InChI=1S/C32H52F3N5O6/c1-20(2)23(14-22-10-11-27(45-8)28(15-22)46-13-9-12-44-7)16-25(39-40-36)26(41)17-24(21(3)4)29(42)37-18-31(5,6)19-38-30(43)32(33,34)35/h10-11,15,20-21,23-26,41H,9,12-14,16-19H2,1-8H3,(H,37,42)(H,38,43)/t23-,24-,25-,26-/m0/s1.

What are the key properties of (2S,4S,5S,7S)-5-azido-N-[2,2-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

(2S,4S,5S,7S)-5-azido-N-[2,2-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide has a molecular weight of 659.79 g/mol, XLogP of 5.84, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5S,7S)-5-azido-N-[2,2-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide is sourced from PubChem (CID 141259970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).