(4S,5S)-5-amino-7-[[4-cyclopropyl-3-(3-methoxypropoxy)phenyl]methyl]-4-hydroxy-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide

C32H54N2O5 — CID 71068914

About (4S,5S)-5-amino-7-[[4-cyclopropyl-3-(3-methoxypropoxy)phenyl]methyl]-4-hydroxy-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide

(4S,5S)-5-amino-7-[[4-cyclopropyl-3-(3-methoxypropoxy)phenyl]methyl]-4-hydroxy-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide (PubChem CID 71068914) has the molecular formula C32H54N2O5 and a molecular weight of 546.79 g/mol. Its IUPAC name is (4S,5S)-5-amino-7-[[4-cyclopropyl-3-(3-methoxypropoxy)phenyl]methyl]-4-hydroxy-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide.

Molecular Properties

• Compound Name: (4S,5S)-5-amino-7-[[4-cyclopropyl-3-(3-methoxypropoxy)phenyl]methyl]-4-hydroxy-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide
• PubChem CID: 71068914
• Molecular Formula: C32H54N2O5
• Molecular Weight: 546.79 g/mol
• Exact Mass: 546.40
• IUPAC Name: (4S,5S)-5-amino-7-[[4-cyclopropyl-3-(3-methoxypropoxy)phenyl]methyl]-4-hydroxy-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide
• SMILES: COCCCOc1cc(CC(C[C@H](N)[C@@H](O)CC(C(=O)NC2CCOCC2)C(C)C)C(C)C)ccc1C1CC1
• InChI: InChI=1S/C32H54N2O5/c1-21(2)25(17-23-7-10-27(24-8-9-24)31(18-23)39-14-6-13-37-5)19-29(33)30(35)20-28(22(3)4)32(36)34-26-11-15-38-16-12-26/h7,10,18,21-22,24-26,28-30,35H,6,8-9,11-17,19-20,33H2,1-5H3,(H,34,36)/t25?,28?,29-,30-/m0/s1
• InChIKey: GFOXLKLYDOMHTA-HVQCEFRJSA-N
• XLogP: 4.83
• TPSA: 103.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.79
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-amino-7-[[4-cyclopropyl-3-(3-methoxypropoxy)phenyl]methyl]-4-hydroxy-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide?

The IUPAC name of (4S,5S)-5-amino-7-[[4-cyclopropyl-3-(3-methoxypropoxy)phenyl]methyl]-4-hydroxy-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide (CID 71068914) is (4S,5S)-5-amino-7-[[4-cyclopropyl-3-(3-methoxypropoxy)phenyl]methyl]-4-hydroxy-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide.

What is the SMILES notation for (4S,5S)-5-amino-7-[[4-cyclopropyl-3-(3-methoxypropoxy)phenyl]methyl]-4-hydroxy-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide?

The canonical SMILES for (4S,5S)-5-amino-7-[[4-cyclopropyl-3-(3-methoxypropoxy)phenyl]methyl]-4-hydroxy-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide is COCCCOc1cc(CC(C[C@H](N)[C@@H](O)CC(C(=O)NC2CCOCC2)C(C)C)C(C)C)ccc1C1CC1.

What is the InChIKey of (4S,5S)-5-amino-7-[[4-cyclopropyl-3-(3-methoxypropoxy)phenyl]methyl]-4-hydroxy-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide?

The InChIKey is GFOXLKLYDOMHTA-HVQCEFRJSA-N. The full InChI is InChI=1S/C32H54N2O5/c1-21(2)25(17-23-7-10-27(24-8-9-24)31(18-23)39-14-6-13-37-5)19-29(33)30(35)20-28(22(3)4)32(36)34-26-11-15-38-16-12-26/h7,10,18,21-22,24-26,28-30,35H,6,8-9,11-17,19-20,33H2,1-5H3,(H,34,36)/t25?,28?,29-,30-/m0/s1.

What are the key properties of (4S,5S)-5-amino-7-[[4-cyclopropyl-3-(3-methoxypropoxy)phenyl]methyl]-4-hydroxy-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide?

(4S,5S)-5-amino-7-[[4-cyclopropyl-3-(3-methoxypropoxy)phenyl]methyl]-4-hydroxy-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide has a molecular weight of 546.79 g/mol, XLogP of 4.83, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-amino-7-[[4-cyclopropyl-3-(3-methoxypropoxy)phenyl]methyl]-4-hydroxy-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide is sourced from PubChem (CID 71068914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).