(2R)-N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-3-phenylpropanamide

C30H46N2O6 — CID 68576047

About (2R)-N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-3-phenylpropanamide

(2R)-N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-3-phenylpropanamide (PubChem CID 68576047) has the molecular formula C30H46N2O6 and a molecular weight of 530.71 g/mol. Its IUPAC name is (2R)-N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-3-phenylpropanamide
• PubChem CID: 68576047
• Molecular Formula: C30H46N2O6
• Molecular Weight: 530.71 g/mol
• Exact Mass: 530.34
• IUPAC Name: (2R)-N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-3-phenylpropanamide
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)CNC(=O)[C@@H](Cc2ccccc2)OC)C(C)C)ccc1OC
• InChI: InChI=1S/C30H46N2O6/c1-21(2)24(16-23-12-13-27(36-4)28(18-23)38-15-9-14-35-3)19-25(31)26(33)20-32-30(34)29(37-5)17-22-10-7-6-8-11-22/h6-8,10-13,18,21,24-26,29,33H,9,14-17,19-20,31H2,1-5H3,(H,32,34)/t24-,25-,26-,29+/m0/s1
• InChIKey: QUFFFPXDQDMAMC-KPARNRDPSA-N
• XLogP: 3.38
• TPSA: 112.27 Ų
• H-Bond Donors: 3
• 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	3.38
H-Bond Donors ≤ 5	3
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 (2R)-N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-3-phenylpropanamide?

The IUPAC name of (2R)-N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-3-phenylpropanamide (CID 68576047) is (2R)-N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-3-phenylpropanamide?

The canonical SMILES for (2R)-N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-3-phenylpropanamide is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)CNC(=O)[C@@H](Cc2ccccc2)OC)C(C)C)ccc1OC.

What is the InChIKey of (2R)-N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-3-phenylpropanamide?

The InChIKey is QUFFFPXDQDMAMC-KPARNRDPSA-N. The full InChI is InChI=1S/C30H46N2O6/c1-21(2)24(16-23-12-13-27(36-4)28(18-23)38-15-9-14-35-3)19-25(31)26(33)20-32-30(34)29(37-5)17-22-10-7-6-8-11-22/h6-8,10-13,18,21,24-26,29,33H,9,14-17,19-20,31H2,1-5H3,(H,32,34)/t24-,25-,26-,29+/m0/s1.

What are the key properties of (2R)-N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-3-phenylpropanamide?

(2R)-N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-3-phenylpropanamide has a molecular weight of 530.71 g/mol, XLogP of 3.38, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-3-phenylpropanamide is sourced from PubChem (CID 68576047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).