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

C31H53N3O6 — CID 135600254

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

(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(6-oxopiperidin-2-yl)methyl]-2-propan-2-ylnonanamide (PubChem CID 135600254) has the molecular formula C31H53N3O6 and a molecular weight of 563.78 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-[(6-oxopiperidin-2-yl)methyl]-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-[(6-oxopiperidin-2-yl)methyl]-2-propan-2-ylnonanamide
• PubChem CID: 135600254
• Molecular Formula: C31H53N3O6
• Molecular Weight: 563.78 g/mol
• Exact Mass: 563.39
• IUPAC Name: (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(6-oxopiperidin-2-yl)methyl]-2-propan-2-ylnonanamide
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC2CCCC(=O)N2)C(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C31H53N3O6/c1-20(2)23(15-22-11-12-28(39-6)29(16-22)40-14-8-13-38-5)17-26(32)27(35)18-25(21(3)4)31(37)33-19-24-9-7-10-30(36)34-24/h11-12,16,20-21,23-27,35H,7-10,13-15,17-19,32H2,1-6H3,(H,33,37)(H,34,36)/t23-,24?,25-,26-,27-/m0/s1
• InChIKey: VXCXUWHULXKONF-LQKXBMCVSA-N
• XLogP: 3.45
• TPSA: 132.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.78
LogP ≤ 5	3.45
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-[(6-oxopiperidin-2-yl)methyl]-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-[(6-oxopiperidin-2-yl)methyl]-2-propan-2-ylnonanamide (CID 135600254) is (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(6-oxopiperidin-2-yl)methyl]-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-[(6-oxopiperidin-2-yl)methyl]-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-[(6-oxopiperidin-2-yl)methyl]-2-propan-2-ylnonanamide is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC2CCCC(=O)N2)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-[(6-oxopiperidin-2-yl)methyl]-2-propan-2-ylnonanamide?

The InChIKey is VXCXUWHULXKONF-LQKXBMCVSA-N. The full InChI is InChI=1S/C31H53N3O6/c1-20(2)23(15-22-11-12-28(39-6)29(16-22)40-14-8-13-38-5)17-26(32)27(35)18-25(21(3)4)31(37)33-19-24-9-7-10-30(36)34-24/h11-12,16,20-21,23-27,35H,7-10,13-15,17-19,32H2,1-6H3,(H,33,37)(H,34,36)/t23-,24?,25-,26-,27-/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-[(6-oxopiperidin-2-yl)methyl]-2-propan-2-ylnonanamide?

(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(6-oxopiperidin-2-yl)methyl]-2-propan-2-ylnonanamide has a molecular weight of 563.78 g/mol, XLogP of 3.45, 18 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-[(6-oxopiperidin-2-yl)methyl]-2-propan-2-ylnonanamide is sourced from PubChem (CID 135600254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).