(2R,4S,5S,7S)-5-amino-4-hydroxy-N-(4-hydroxybutyl)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide

C27H48N2O6 — CID 23626115

IUPAC(2R,4S,5S,7S)-5-amino-4-hydroxy-N-(4-hydroxybutyl)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide
SMILESCOCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCCO)C(C)C)ccc1OC
InChIInChI=1S/C27H48N2O6/c1-19(2)22(16-21-9-10-25(34-5)26(17-21)35-14-8-13-33-4)18-23(28)24(31)15-20(3)27(32)29-11-6-7-12-30/h9-10,17,19-20,22-24,30-31H,6-8,11-16,18,28H2,1-5H3,(H,29,32)/t20-,22+,23+,24+/m1/s1
InChIKeyQUBJGXKEBUBAFN-KAMZKSLDSA-N
MW496.69 g/mol
LogP2.92
Rot. Bonds19

About (2R,4S,5S,7S)-5-amino-4-hydroxy-N-(4-hydroxybutyl)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide

(2R,4S,5S,7S)-5-amino-4-hydroxy-N-(4-hydroxybutyl)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide (PubChem CID 23626115) has the molecular formula C27H48N2O6 and a molecular weight of 496.69 g/mol. Its IUPAC name is (2R,4S,5S,7S)-5-amino-4-hydroxy-N-(4-hydroxybutyl)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide.

Molecular Properties

Compound Name(2R,4S,5S,7S)-5-amino-4-hydroxy-N-(4-hydroxybutyl)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide
PubChem CID23626115
Molecular FormulaC27H48N2O6
Molecular Weight496.69 g/mol
Exact Mass496.35
IUPAC Name(2R,4S,5S,7S)-5-amino-4-hydroxy-N-(4-hydroxybutyl)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide
SMILESCOCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCCO)C(C)C)ccc1OC
InChIInChI=1S/C27H48N2O6/c1-19(2)22(16-21-9-10-25(34-5)26(17-21)35-14-8-13-33-4)18-23(28)24(31)15-20(3)27(32)29-11-6-7-12-30/h9-10,17,19-20,22-24,30-31H,6-8,11-16,18,28H2,1-5H3,(H,29,32)/t20-,22+,23+,24+/m1/s1
InChIKeyQUBJGXKEBUBAFN-KAMZKSLDSA-N
XLogP2.92
TPSA123.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.69
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S,7S)-5-amino-4-hydroxy-N-(4-hydroxybutyl)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide?
The IUPAC name of (2R,4S,5S,7S)-5-amino-4-hydroxy-N-(4-hydroxybutyl)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide (CID 23626115) is (2R,4S,5S,7S)-5-amino-4-hydroxy-N-(4-hydroxybutyl)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide.
What is the SMILES notation for (2R,4S,5S,7S)-5-amino-4-hydroxy-N-(4-hydroxybutyl)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide?
The canonical SMILES for (2R,4S,5S,7S)-5-amino-4-hydroxy-N-(4-hydroxybutyl)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCCO)C(C)C)ccc1OC.
What is the InChIKey of (2R,4S,5S,7S)-5-amino-4-hydroxy-N-(4-hydroxybutyl)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide?
The InChIKey is QUBJGXKEBUBAFN-KAMZKSLDSA-N. The full InChI is InChI=1S/C27H48N2O6/c1-19(2)22(16-21-9-10-25(34-5)26(17-21)35-14-8-13-33-4)18-23(28)24(31)15-20(3)27(32)29-11-6-7-12-30/h9-10,17,19-20,22-24,30-31H,6-8,11-16,18,28H2,1-5H3,(H,29,32)/t20-,22+,23+,24+/m1/s1.
What are the key properties of (2R,4S,5S,7S)-5-amino-4-hydroxy-N-(4-hydroxybutyl)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide?
(2R,4S,5S,7S)-5-amino-4-hydroxy-N-(4-hydroxybutyl)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide has a molecular weight of 496.69 g/mol, XLogP of 2.92, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S,7S)-5-amino-4-hydroxy-N-(4-hydroxybutyl)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide is sourced from PubChem (CID 23626115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).