(2S,4S,5S,7S)-5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride

C35H57ClN2O7 — CID 122195020

About (2S,4S,5S,7S)-5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride

(2S,4S,5S,7S)-5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride (PubChem CID 122195020) has the molecular formula C35H57ClN2O7 and a molecular weight of 653.30 g/mol. Its IUPAC name is (2S,4S,5S,7S)-5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride.

Molecular Properties

• Compound Name: (2S,4S,5S,7S)-5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride
• PubChem CID: 122195020
• Molecular Formula: C35H57ClN2O7
• Molecular Weight: 653.30 g/mol
• Exact Mass: 652.39
• IUPAC Name: (2S,4S,5S,7S)-5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCc2ccc(OC)c(OC)c2)C(C)C)C(C)C)ccc1OC.Cl
• InChI: InChI=1S/C35H56N2O7.ClH/c1-23(2)27(18-26-11-13-32(42-7)34(20-26)44-17-9-16-40-5)21-29(36)30(38)22-28(24(3)4)35(39)37-15-14-25-10-12-31(41-6)33(19-25)43-8;/h10-13,19-20,23-24,27-30,38H,9,14-18,21-22,36H2,1-8H3,(H,37,39);1H/t27-,28-,29-,30-;/m0./s1
• InChIKey: DTWUFKRFPOMNPJ-IEGYNWRZSA-N
• XLogP: 5.46
• TPSA: 121.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.30
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride?

The IUPAC name of (2S,4S,5S,7S)-5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride (CID 122195020) is (2S,4S,5S,7S)-5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride.

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

The canonical SMILES for (2S,4S,5S,7S)-5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCc2ccc(OC)c(OC)c2)C(C)C)C(C)C)ccc1OC.Cl.

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

The InChIKey is DTWUFKRFPOMNPJ-IEGYNWRZSA-N. The full InChI is InChI=1S/C35H56N2O7.ClH/c1-23(2)27(18-26-11-13-32(42-7)34(20-26)44-17-9-16-40-5)21-29(36)30(38)22-28(24(3)4)35(39)37-15-14-25-10-12-31(41-6)33(19-25)43-8;/h10-13,19-20,23-24,27-30,38H,9,14-18,21-22,36H2,1-8H3,(H,37,39);1H/t27-,28-,29-,30-;/m0./s1.

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

(2S,4S,5S,7S)-5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride has a molecular weight of 653.30 g/mol, XLogP of 5.46, 21 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5S,7S)-5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride is sourced from PubChem (CID 122195020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).