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

C30H48N2O6 — CID 24992807

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

(2S,4S,5S,7S)-5-amino-N-(furan-2-ylmethyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (PubChem CID 24992807) has the molecular formula C30H48N2O6 and a molecular weight of 532.72 g/mol. Its IUPAC name is (2S,4S,5S,7S)-5-amino-N-(furan-2-ylmethyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide.

Molecular Properties

• Compound Name: (2S,4S,5S,7S)-5-amino-N-(furan-2-ylmethyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
• PubChem CID: 24992807
• Molecular Formula: C30H48N2O6
• Molecular Weight: 532.72 g/mol
• Exact Mass: 532.35
• IUPAC Name: (2S,4S,5S,7S)-5-amino-N-(furan-2-ylmethyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCc2ccco2)C(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C30H48N2O6/c1-20(2)23(15-22-10-11-28(36-6)29(16-22)38-14-8-12-35-5)17-26(31)27(33)18-25(21(3)4)30(34)32-19-24-9-7-13-37-24/h7,9-11,13,16,20-21,23,25-27,33H,8,12,14-15,17-19,31H2,1-6H3,(H,32,34)/t23-,25-,26-,27-/m0/s1
• InChIKey: KAIGOFUECIFADR-MNUOIFNESA-N
• XLogP: 4.58
• TPSA: 116.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.72
LogP ≤ 5	4.58
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-N-(furan-2-ylmethyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

The IUPAC name of (2S,4S,5S,7S)-5-amino-N-(furan-2-ylmethyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (CID 24992807) is (2S,4S,5S,7S)-5-amino-N-(furan-2-ylmethyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide.

What is the SMILES notation for (2S,4S,5S,7S)-5-amino-N-(furan-2-ylmethyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

The canonical SMILES for (2S,4S,5S,7S)-5-amino-N-(furan-2-ylmethyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCc2ccco2)C(C)C)C(C)C)ccc1OC.

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

The InChIKey is KAIGOFUECIFADR-MNUOIFNESA-N. The full InChI is InChI=1S/C30H48N2O6/c1-20(2)23(15-22-10-11-28(36-6)29(16-22)38-14-8-12-35-5)17-26(31)27(33)18-25(21(3)4)30(34)32-19-24-9-7-13-37-24/h7,9-11,13,16,20-21,23,25-27,33H,8,12,14-15,17-19,31H2,1-6H3,(H,32,34)/t23-,25-,26-,27-/m0/s1.

What are the key properties of (2S,4S,5S,7S)-5-amino-N-(furan-2-ylmethyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

(2S,4S,5S,7S)-5-amino-N-(furan-2-ylmethyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide has a molecular weight of 532.72 g/mol, XLogP of 4.58, 18 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-N-(furan-2-ylmethyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide is sourced from PubChem (CID 24992807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).