(2S,4S,5S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-yl-N-[(3R)-pyrrolidin-3-yl]nonanamide

C30H53N3O4 — CID 143289273

About (2S,4S,5S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-yl-N-[(3R)-pyrrolidin-3-yl]nonanamide

(2S,4S,5S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-yl-N-[(3R)-pyrrolidin-3-yl]nonanamide (PubChem CID 143289273) has the molecular formula C30H53N3O4 and a molecular weight of 519.77 g/mol. Its IUPAC name is (2S,4S,5S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-yl-N-[(3R)-pyrrolidin-3-yl]nonanamide.

Molecular Properties

• Compound Name: (2S,4S,5S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-yl-N-[(3R)-pyrrolidin-3-yl]nonanamide
• PubChem CID: 143289273
• Molecular Formula: C30H53N3O4
• Molecular Weight: 519.77 g/mol
• Exact Mass: 519.40
• IUPAC Name: (2S,4S,5S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-yl-N-[(3R)-pyrrolidin-3-yl]nonanamide
• SMILES: COCCCCc1cc(CC(C[C@H](N)[C@@H](O)C[C@H](C(=O)N[C@@H]2CCNC2)C(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C30H53N3O4/c1-20(2)24(16-22-10-11-29(37-6)23(15-22)9-7-8-14-36-5)17-27(31)28(34)18-26(21(3)4)30(35)33-25-12-13-32-19-25/h10-11,15,20-21,24-28,32,34H,7-9,12-14,16-19,31H2,1-6H3,(H,33,35)/t24?,25-,26+,27+,28+/m1/s1
• InChIKey: FOCJARAJWLIHFP-XHYJWGFXSA-N
• XLogP: 3.70
• TPSA: 105.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.77
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	4
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 (2S,4S,5S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-yl-N-[(3R)-pyrrolidin-3-yl]nonanamide?

The IUPAC name of (2S,4S,5S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-yl-N-[(3R)-pyrrolidin-3-yl]nonanamide (CID 143289273) is (2S,4S,5S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-yl-N-[(3R)-pyrrolidin-3-yl]nonanamide.

What is the SMILES notation for (2S,4S,5S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-yl-N-[(3R)-pyrrolidin-3-yl]nonanamide?

The canonical SMILES for (2S,4S,5S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-yl-N-[(3R)-pyrrolidin-3-yl]nonanamide is COCCCCc1cc(CC(C[C@H](N)[C@@H](O)C[C@H](C(=O)N[C@@H]2CCNC2)C(C)C)C(C)C)ccc1OC.

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

The InChIKey is FOCJARAJWLIHFP-XHYJWGFXSA-N. The full InChI is InChI=1S/C30H53N3O4/c1-20(2)24(16-22-10-11-29(37-6)23(15-22)9-7-8-14-36-5)17-27(31)28(34)18-26(21(3)4)30(35)33-25-12-13-32-19-25/h10-11,15,20-21,24-28,32,34H,7-9,12-14,16-19,31H2,1-6H3,(H,33,35)/t24?,25-,26+,27+,28+/m1/s1.

What are the key properties of (2S,4S,5S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-yl-N-[(3R)-pyrrolidin-3-yl]nonanamide?

(2S,4S,5S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-yl-N-[(3R)-pyrrolidin-3-yl]nonanamide has a molecular weight of 519.77 g/mol, XLogP of 3.70, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-yl-N-[(3R)-pyrrolidin-3-yl]nonanamide is sourced from PubChem (CID 143289273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).