(2S,4S,5S,7S)-5-amino-N-(1-fluorocyclopentyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide

C30H51FN2O5 — CID 58897597

About (2S,4S,5S,7S)-5-amino-N-(1-fluorocyclopentyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide

(2S,4S,5S,7S)-5-amino-N-(1-fluorocyclopentyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (PubChem CID 58897597) has the molecular formula C30H51FN2O5 and a molecular weight of 538.75 g/mol. Its IUPAC name is (2S,4S,5S,7S)-5-amino-N-(1-fluorocyclopentyl)-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-(1-fluorocyclopentyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
• PubChem CID: 58897597
• Molecular Formula: C30H51FN2O5
• Molecular Weight: 538.75 g/mol
• Exact Mass: 538.38
• IUPAC Name: (2S,4S,5S,7S)-5-amino-N-(1-fluorocyclopentyl)-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)NC2(F)CCCC2)C(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C30H51FN2O5/c1-20(2)23(16-22-10-11-27(37-6)28(17-22)38-15-9-14-36-5)18-25(32)26(34)19-24(21(3)4)29(35)33-30(31)12-7-8-13-30/h10-11,17,20-21,23-26,34H,7-9,12-16,18-19,32H2,1-6H3,(H,33,35)/t23-,24-,25-,26-/m0/s1
• InChIKey: ZJDXOLYTAGVONV-CQJMVLFOSA-N
• XLogP: 5.02
• TPSA: 103.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.75
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S,7S)-5-amino-N-(1-fluorocyclopentyl)-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-(1-fluorocyclopentyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (CID 58897597) is (2S,4S,5S,7S)-5-amino-N-(1-fluorocyclopentyl)-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-(1-fluorocyclopentyl)-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-(1-fluorocyclopentyl)-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)NC2(F)CCCC2)C(C)C)C(C)C)ccc1OC.

What is the InChIKey of (2S,4S,5S,7S)-5-amino-N-(1-fluorocyclopentyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

The InChIKey is ZJDXOLYTAGVONV-CQJMVLFOSA-N. The full InChI is InChI=1S/C30H51FN2O5/c1-20(2)23(16-22-10-11-27(37-6)28(17-22)38-15-9-14-36-5)18-25(32)26(34)19-24(21(3)4)29(35)33-30(31)12-7-8-13-30/h10-11,17,20-21,23-26,34H,7-9,12-16,18-19,32H2,1-6H3,(H,33,35)/t23-,24-,25-,26-/m0/s1.

What are the key properties of (2S,4S,5S,7S)-5-amino-N-(1-fluorocyclopentyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

(2S,4S,5S,7S)-5-amino-N-(1-fluorocyclopentyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide has a molecular weight of 538.75 g/mol, XLogP of 5.02, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5S,7S)-5-amino-N-(1-fluorocyclopentyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide is sourced from PubChem (CID 58897597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).