(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(4-methoxybut-1-enyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride

C31H54ClN3O5 — CID 70049028

About (2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(4-methoxybut-1-enyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride

(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(4-methoxybut-1-enyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride (PubChem CID 70049028) has the molecular formula C31H54ClN3O5 and a molecular weight of 584.24 g/mol. Its IUPAC name is (2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(4-methoxybut-1-enyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride.

Molecular Properties

• Compound Name: (2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(4-methoxybut-1-enyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride
• PubChem CID: 70049028
• Molecular Formula: C31H54ClN3O5
• Molecular Weight: 584.24 g/mol
• Exact Mass: 583.38
• IUPAC Name: (2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(4-methoxybut-1-enyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride
• SMILES: COCCC=Cc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.Cl
• InChI: InChI=1S/C31H53N3O5.ClH/c1-20(2)24(16-22-12-13-28(39-8)23(15-22)11-9-10-14-38-7)17-26(32)27(35)18-25(21(3)4)29(36)34-19-31(5,6)30(33)37;/h9,11-13,15,20-21,24-27,35H,10,14,16-19,32H2,1-8H3,(H2,33,37)(H,34,36);1H/t24-,25-,26-,27-;/m0./s1
• InChIKey: SVSACRKOEPIWRM-LQHVCSEWSA-N
• XLogP: 4.35
• TPSA: 136.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.24
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(4-methoxybut-1-enyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride?

The IUPAC name of (2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(4-methoxybut-1-enyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride (CID 70049028) is (2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(4-methoxybut-1-enyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride.

What is the SMILES notation for (2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(4-methoxybut-1-enyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride?

The canonical SMILES for (2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(4-methoxybut-1-enyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride is COCCC=Cc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.Cl.

What is the InChIKey of (2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(4-methoxybut-1-enyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride?

The InChIKey is SVSACRKOEPIWRM-LQHVCSEWSA-N. The full InChI is InChI=1S/C31H53N3O5.ClH/c1-20(2)24(16-22-12-13-28(39-8)23(15-22)11-9-10-14-38-7)17-26(32)27(35)18-25(21(3)4)29(36)34-19-31(5,6)30(33)37;/h9,11-13,15,20-21,24-27,35H,10,14,16-19,32H2,1-8H3,(H2,33,37)(H,34,36);1H/t24-,25-,26-,27-;/m0./s1.

What are the key properties of (2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(4-methoxybut-1-enyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride?

(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(4-methoxybut-1-enyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride has a molecular weight of 584.24 g/mol, XLogP of 4.35, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(4-methoxybut-1-enyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride is sourced from PubChem (CID 70049028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).