(2S,4S,5S)-5-amino-4-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide

C30H46N2O6 — CID 71019679

About (2S,4S,5S)-5-amino-4-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide

(2S,4S,5S)-5-amino-4-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide (PubChem CID 71019679) has the molecular formula C30H46N2O6 and a molecular weight of 530.71 g/mol. Its IUPAC name is (2S,4S,5S)-5-amino-4-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide.

Molecular Properties

• Compound Name: (2S,4S,5S)-5-amino-4-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide
• PubChem CID: 71019679
• Molecular Formula: C30H46N2O6
• Molecular Weight: 530.71 g/mol
• Exact Mass: 530.34
• IUPAC Name: (2S,4S,5S)-5-amino-4-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide
• SMILES: COCCCOc1cc(COC[C@H](N)[C@@H](O)C[C@H](C(=O)N[C@H](CO)Cc2ccccc2)C(C)C)ccc1C
• InChI: InChI=1S/C30H46N2O6/c1-21(2)26(30(35)32-25(18-33)15-23-9-6-5-7-10-23)17-28(34)27(31)20-37-19-24-12-11-22(3)29(16-24)38-14-8-13-36-4/h5-7,9-12,16,21,25-28,33-34H,8,13-15,17-20,31H2,1-4H3,(H,32,35)/t25-,26-,27-,28-/m0/s1
• InChIKey: JGDMRBOXGDNROH-LJWNLINESA-N
• XLogP: 3.00
• TPSA: 123.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.71
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-5-amino-4-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide?

The IUPAC name of (2S,4S,5S)-5-amino-4-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide (CID 71019679) is (2S,4S,5S)-5-amino-4-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide.

What is the SMILES notation for (2S,4S,5S)-5-amino-4-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide?

The canonical SMILES for (2S,4S,5S)-5-amino-4-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide is COCCCOc1cc(COC[C@H](N)[C@@H](O)C[C@H](C(=O)N[C@H](CO)Cc2ccccc2)C(C)C)ccc1C.

What is the InChIKey of (2S,4S,5S)-5-amino-4-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide?

The InChIKey is JGDMRBOXGDNROH-LJWNLINESA-N. The full InChI is InChI=1S/C30H46N2O6/c1-21(2)26(30(35)32-25(18-33)15-23-9-6-5-7-10-23)17-28(34)27(31)20-37-19-24-12-11-22(3)29(16-24)38-14-8-13-36-4/h5-7,9-12,16,21,25-28,33-34H,8,13-15,17-20,31H2,1-4H3,(H,32,35)/t25-,26-,27-,28-/m0/s1.

What are the key properties of (2S,4S,5S)-5-amino-4-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide?

(2S,4S,5S)-5-amino-4-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide has a molecular weight of 530.71 g/mol, XLogP of 3.00, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5S)-5-amino-4-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide is sourced from PubChem (CID 71019679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).