(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(2R)-4-(methylamino)-4-oxobutan-2-yl]-2-propan-2-ylnonanamide

C30H53N3O6 — CID 54465429

About (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(2R)-4-(methylamino)-4-oxobutan-2-yl]-2-propan-2-ylnonanamide

(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(2R)-4-(methylamino)-4-oxobutan-2-yl]-2-propan-2-ylnonanamide (PubChem CID 54465429) has the molecular formula C30H53N3O6 and a molecular weight of 551.77 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-[(2R)-4-(methylamino)-4-oxobutan-2-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-[(2R)-4-(methylamino)-4-oxobutan-2-yl]-2-propan-2-ylnonanamide
• PubChem CID: 54465429
• Molecular Formula: C30H53N3O6
• Molecular Weight: 551.77 g/mol
• Exact Mass: 551.39
• IUPAC Name: (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(2R)-4-(methylamino)-4-oxobutan-2-yl]-2-propan-2-ylnonanamide
• SMILES: CNC(=O)C[C@@H](C)NC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C
• InChI: InChI=1S/C30H53N3O6/c1-19(2)23(15-22-10-11-27(38-8)28(16-22)39-13-9-12-37-7)17-25(31)26(34)18-24(20(3)4)30(36)33-21(5)14-29(35)32-6/h10-11,16,19-21,23-26,34H,9,12-15,17-18,31H2,1-8H3,(H,32,35)(H,33,36)/t21-,23+,24+,25+,26+/m1/s1
• InChIKey: XEMNBSWYJUYNBE-KAPZOZIZSA-N
• XLogP: 3.31
• TPSA: 132.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.77
LogP ≤ 5	3.31
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,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(2R)-4-(methylamino)-4-oxobutan-2-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-[(2R)-4-(methylamino)-4-oxobutan-2-yl]-2-propan-2-ylnonanamide (CID 54465429) is (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(2R)-4-(methylamino)-4-oxobutan-2-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-[(2R)-4-(methylamino)-4-oxobutan-2-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-[(2R)-4-(methylamino)-4-oxobutan-2-yl]-2-propan-2-ylnonanamide is CNC(=O)C[C@@H](C)NC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C.

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

The InChIKey is XEMNBSWYJUYNBE-KAPZOZIZSA-N. The full InChI is InChI=1S/C30H53N3O6/c1-19(2)23(15-22-10-11-27(38-8)28(16-22)39-13-9-12-37-7)17-25(31)26(34)18-24(20(3)4)30(36)33-21(5)14-29(35)32-6/h10-11,16,19-21,23-26,34H,9,12-15,17-18,31H2,1-8H3,(H,32,35)(H,33,36)/t21-,23+,24+,25+,26+/m1/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-[(2R)-4-(methylamino)-4-oxobutan-2-yl]-2-propan-2-ylnonanamide?

(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(2R)-4-(methylamino)-4-oxobutan-2-yl]-2-propan-2-ylnonanamide has a molecular weight of 551.77 g/mol, XLogP of 3.31, 19 rotatable bonds, 4 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-[(2R)-4-(methylamino)-4-oxobutan-2-yl]-2-propan-2-ylnonanamide is sourced from PubChem (CID 54465429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).