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

C31H55N3O7 — CID 143364005

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

(5S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-5-(methoxyamino)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (PubChem CID 143364005) has the molecular formula C31H55N3O7 and a molecular weight of 581.80 g/mol. Its IUPAC name is (5S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-5-(methoxyamino)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide.

Molecular Properties

• Compound Name: (5S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-5-(methoxyamino)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
• PubChem CID: 143364005
• Molecular Formula: C31H55N3O7
• Molecular Weight: 581.80 g/mol
• Exact Mass: 581.40
• IUPAC Name: (5S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-5-(methoxyamino)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
• SMILES: COCCCOc1cc(CC(C[C@H](NOC)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C31H55N3O7/c1-20(2)23(15-22-11-12-27(39-8)28(16-22)41-14-10-13-38-7)17-25(34-40-9)26(35)18-24(21(3)4)29(36)33-19-31(5,6)30(32)37/h11-12,16,20-21,23-26,34-35H,10,13-15,17-19H2,1-9H3,(H2,32,37)(H,33,36)/t23?,24?,25-,26?/m0/s1
• InChIKey: WUGLAHDHAJFAMI-BBJQCEGISA-N
• XLogP: 3.49
• TPSA: 141.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.80
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-5-(methoxyamino)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

The IUPAC name of (5S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-5-(methoxyamino)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (CID 143364005) is (5S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-5-(methoxyamino)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide.

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

The canonical SMILES for (5S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-5-(methoxyamino)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide is COCCCOc1cc(CC(C[C@H](NOC)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.

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

The InChIKey is WUGLAHDHAJFAMI-BBJQCEGISA-N. The full InChI is InChI=1S/C31H55N3O7/c1-20(2)23(15-22-11-12-27(39-8)28(16-22)41-14-10-13-38-7)17-25(34-40-9)26(35)18-24(21(3)4)29(36)33-19-31(5,6)30(32)37/h11-12,16,20-21,23-26,34-35H,10,13-15,17-19H2,1-9H3,(H2,32,37)(H,33,36)/t23?,24?,25-,26?/m0/s1.

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

(5S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-5-(methoxyamino)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide has a molecular weight of 581.80 g/mol, XLogP of 3.49, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-5-(methoxyamino)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide is sourced from PubChem (CID 143364005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).