(4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-7-[(4-ethyl-3-hexylphenyl)methyl]-4-hydroxy-8-methyl-2-propan-2-ylnonanamide

C33H59N3O3 — CID 154969538

About (4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-7-[(4-ethyl-3-hexylphenyl)methyl]-4-hydroxy-8-methyl-2-propan-2-ylnonanamide

(4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-7-[(4-ethyl-3-hexylphenyl)methyl]-4-hydroxy-8-methyl-2-propan-2-ylnonanamide (PubChem CID 154969538) has the molecular formula C33H59N3O3 and a molecular weight of 545.85 g/mol. Its IUPAC name is (4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-7-[(4-ethyl-3-hexylphenyl)methyl]-4-hydroxy-8-methyl-2-propan-2-ylnonanamide.

Molecular Properties

• Compound Name: (4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-7-[(4-ethyl-3-hexylphenyl)methyl]-4-hydroxy-8-methyl-2-propan-2-ylnonanamide
• PubChem CID: 154969538
• Molecular Formula: C33H59N3O3
• Molecular Weight: 545.85 g/mol
• Exact Mass: 545.46
• IUPAC Name: (4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-7-[(4-ethyl-3-hexylphenyl)methyl]-4-hydroxy-8-methyl-2-propan-2-ylnonanamide
• SMILES: CCCCCCc1cc(CC(C[C@H](N)[C@@H](O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1CC
• InChI: InChI=1S/C33H59N3O3/c1-9-11-12-13-14-26-17-24(15-16-25(26)10-2)18-27(22(3)4)19-29(34)30(37)20-28(23(5)6)31(38)36-21-33(7,8)32(35)39/h15-17,22-23,27-30,37H,9-14,18-21,34H2,1-8H3,(H2,35,39)(H,36,38)/t27?,28?,29-,30-/m0/s1
• InChIKey: URKKLWXODYJTLD-AGTZKDDFSA-N
• XLogP: 5.55
• TPSA: 118.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.85
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-7-[(4-ethyl-3-hexylphenyl)methyl]-4-hydroxy-8-methyl-2-propan-2-ylnonanamide (CID 154969538) is (4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-7-[(4-ethyl-3-hexylphenyl)methyl]-4-hydroxy-8-methyl-2-propan-2-ylnonanamide.

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

The canonical SMILES for (4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-7-[(4-ethyl-3-hexylphenyl)methyl]-4-hydroxy-8-methyl-2-propan-2-ylnonanamide is CCCCCCc1cc(CC(C[C@H](N)[C@@H](O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1CC.

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

The InChIKey is URKKLWXODYJTLD-AGTZKDDFSA-N. The full InChI is InChI=1S/C33H59N3O3/c1-9-11-12-13-14-26-17-24(15-16-25(26)10-2)18-27(22(3)4)19-29(34)30(37)20-28(23(5)6)31(38)36-21-33(7,8)32(35)39/h15-17,22-23,27-30,37H,9-14,18-21,34H2,1-8H3,(H2,35,39)(H,36,38)/t27?,28?,29-,30-/m0/s1.

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

(4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-7-[(4-ethyl-3-hexylphenyl)methyl]-4-hydroxy-8-methyl-2-propan-2-ylnonanamide has a molecular weight of 545.85 g/mol, XLogP of 5.55, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-7-[(4-ethyl-3-hexylphenyl)methyl]-4-hydroxy-8-methyl-2-propan-2-ylnonanamide is sourced from PubChem (CID 154969538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).