(2S,4S,7S)-2-amino-N-[3-(dimethylamino)-3-oxopropyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide

C30H53N3O6 — CID 91573888

About (2S,4S,7S)-2-amino-N-[3-(dimethylamino)-3-oxopropyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide

(2S,4S,7S)-2-amino-N-[3-(dimethylamino)-3-oxopropyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (PubChem CID 91573888) has the molecular formula C30H53N3O6 and a molecular weight of 551.77 g/mol. Its IUPAC name is (2S,4S,7S)-2-amino-N-[3-(dimethylamino)-3-oxopropyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide.

Molecular Properties

• Compound Name: (2S,4S,7S)-2-amino-N-[3-(dimethylamino)-3-oxopropyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
• PubChem CID: 91573888
• Molecular Formula: C30H53N3O6
• Molecular Weight: 551.77 g/mol
• Exact Mass: 551.39
• IUPAC Name: (2S,4S,7S)-2-amino-N-[3-(dimethylamino)-3-oxopropyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
• SMILES: COCCCOc1cc(C[C@H](CC[C@H](O)C[C@@](N)(C(=O)NCCC(=O)N(C)C)C(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C30H53N3O6/c1-21(2)24(18-23-10-13-26(38-8)27(19-23)39-17-9-16-37-7)11-12-25(34)20-30(31,22(3)4)29(36)32-15-14-28(35)33(5)6/h10,13,19,21-22,24-25,34H,9,11-12,14-18,20,31H2,1-8H3,(H,32,36)/t24-,25-,30-/m0/s1
• InChIKey: DCOUHXHNYOEOJE-QRQMUESOSA-N
• XLogP: 3.40
• TPSA: 123.35 Ų
• H-Bond Donors: 3
• 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	3.40
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,7S)-2-amino-N-[3-(dimethylamino)-3-oxopropyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

The IUPAC name of (2S,4S,7S)-2-amino-N-[3-(dimethylamino)-3-oxopropyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (CID 91573888) is (2S,4S,7S)-2-amino-N-[3-(dimethylamino)-3-oxopropyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide.

What is the SMILES notation for (2S,4S,7S)-2-amino-N-[3-(dimethylamino)-3-oxopropyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

The canonical SMILES for (2S,4S,7S)-2-amino-N-[3-(dimethylamino)-3-oxopropyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide is COCCCOc1cc(C[C@H](CC[C@H](O)C[C@@](N)(C(=O)NCCC(=O)N(C)C)C(C)C)C(C)C)ccc1OC.

What is the InChIKey of (2S,4S,7S)-2-amino-N-[3-(dimethylamino)-3-oxopropyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

The InChIKey is DCOUHXHNYOEOJE-QRQMUESOSA-N. The full InChI is InChI=1S/C30H53N3O6/c1-21(2)24(18-23-10-13-26(38-8)27(19-23)39-17-9-16-37-7)11-12-25(34)20-30(31,22(3)4)29(36)32-15-14-28(35)33(5)6/h10,13,19,21-22,24-25,34H,9,11-12,14-18,20,31H2,1-8H3,(H,32,36)/t24-,25-,30-/m0/s1.

What are the key properties of (2S,4S,7S)-2-amino-N-[3-(dimethylamino)-3-oxopropyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

(2S,4S,7S)-2-amino-N-[3-(dimethylamino)-3-oxopropyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide has a molecular weight of 551.77 g/mol, XLogP of 3.40, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,7S)-2-amino-N-[3-(dimethylamino)-3-oxopropyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide is sourced from PubChem (CID 91573888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).