(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2-propan-2-ylnonanamide

C30H50N2O6 — CID 24992152

About (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2-propan-2-ylnonanamide

(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2-propan-2-ylnonanamide (PubChem CID 24992152) has the molecular formula C30H50N2O6 and a molecular weight of 534.74 g/mol. Its IUPAC name is (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2-propan-2-ylnonanamide.

Molecular Properties

• Compound Name: (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2-propan-2-ylnonanamide
• PubChem CID: 24992152
• Molecular Formula: C30H50N2O6
• Molecular Weight: 534.74 g/mol
• Exact Mass: 534.37
• IUPAC Name: (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2-propan-2-ylnonanamide
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC2[C@H]3COC[C@@H]23)C(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C30H50N2O6/c1-18(2)21(12-20-8-9-27(36-6)28(13-20)38-11-7-10-35-5)14-25(31)26(33)15-22(19(3)4)30(34)32-29-23-16-37-17-24(23)29/h8-9,13,18-19,21-26,29,33H,7,10-12,14-17,31H2,1-6H3,(H,32,34)/t21-,22-,23-,24+,25-,26-,29?/m0/s1
• InChIKey: MCWRFBDDEIFZMQ-PXILYKQZSA-N
• XLogP: 3.43
• TPSA: 112.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.74
LogP ≤ 5	3.43
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 (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2-propan-2-ylnonanamide?

The IUPAC name of (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2-propan-2-ylnonanamide (CID 24992152) is (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2-propan-2-ylnonanamide.

What is the SMILES notation for (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2-propan-2-ylnonanamide?

The canonical SMILES for (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2-propan-2-ylnonanamide is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC2[C@H]3COC[C@@H]23)C(C)C)C(C)C)ccc1OC.

What is the InChIKey of (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2-propan-2-ylnonanamide?

The InChIKey is MCWRFBDDEIFZMQ-PXILYKQZSA-N. The full InChI is InChI=1S/C30H50N2O6/c1-18(2)21(12-20-8-9-27(36-6)28(13-20)38-11-7-10-35-5)14-25(31)26(33)15-22(19(3)4)30(34)32-29-23-16-37-17-24(23)29/h8-9,13,18-19,21-26,29,33H,7,10-12,14-17,31H2,1-6H3,(H,32,34)/t21-,22-,23-,24+,25-,26-,29?/m0/s1.

What are the key properties of (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2-propan-2-ylnonanamide?

(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2-propan-2-ylnonanamide has a molecular weight of 534.74 g/mol, XLogP of 3.43, 17 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-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2-propan-2-ylnonanamide is sourced from PubChem (CID 24992152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).