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

C26H46N2O4 — CID 71068884

IUPAC(2S,4S,5S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
SMILESCOCCCCc1cc(CC(C[C@H](N)[C@@H](O)C[C@H](C(N)=O)C(C)C)C(C)C)ccc1OC
InChIInChI=1S/C26H46N2O4/c1-17(2)21(15-23(27)24(29)16-22(18(3)4)26(28)30)14-19-10-11-25(32-6)20(13-19)9-7-8-12-31-5/h10-11,13,17-18,21-24,29H,7-9,12,14-16,27H2,1-6H3,(H2,28,30)/t21?,22-,23-,24-/m0/s1
InChIKeyJOXCLXJQEBYGPO-NSBVFQKPSA-N
MW450.66 g/mol
LogP3.70
Rot. Bonds16

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

(2S,4S,5S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (PubChem CID 71068884) has the molecular formula C26H46N2O4 and a molecular weight of 450.66 g/mol. Its IUPAC name is (2S,4S,5S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide.

Molecular Properties

Compound Name(2S,4S,5S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
PubChem CID71068884
Molecular FormulaC26H46N2O4
Molecular Weight450.66 g/mol
Exact Mass450.35
IUPAC Name(2S,4S,5S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
SMILESCOCCCCc1cc(CC(C[C@H](N)[C@@H](O)C[C@H](C(N)=O)C(C)C)C(C)C)ccc1OC
InChIInChI=1S/C26H46N2O4/c1-17(2)21(15-23(27)24(29)16-22(18(3)4)26(28)30)14-19-10-11-25(32-6)20(13-19)9-7-8-12-31-5/h10-11,13,17-18,21-24,29H,7-9,12,14-16,27H2,1-6H3,(H2,28,30)/t21?,22-,23-,24-/m0/s1
InChIKeyJOXCLXJQEBYGPO-NSBVFQKPSA-N
XLogP3.70
TPSA107.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.66
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,4S,5S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide
CID 25231381
(2S,4S,5S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-yl-N-[(3R)-pyrrolidin-3-yl]nonanamide
CID 143289273
(4S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid
CID 69124922
(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutoxy)phenyl]methyl]-2,8-dimethylnonanoic acid
CID 22865673
(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
(2S,5S,7S)-5-amino-N-[(2,5-dimethoxyphenyl)methyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
CID 163545845
5-amino-N-but-2-ynyl-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
CID 69125114
(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-N-(4-methoxyphenyl)-8-methyl-2-propan-2-ylnonanamide
CID 24857113
(4S,6S,7S,9S)-7-amino-1-(furan-2-yl)-6-hydroxy-9-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-10-methyl-4-propan-2-ylundecan-3-one
CID 58066054
(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(3-phenylpropyl)-2-propan-2-ylnonanamide;hydrochloride
CID 122195013
(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(2R)-2-methyl-3-(methylamino)-3-oxopropyl]-2-propan-2-ylnonanamide;hydrochloride
CID 23626584
(7S,9S,10S,12S)-10-amino-9-hydroxy-12-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3,3,13-trimethyl-7-propan-2-yltetradecane-2,6-dione
CID 58153802

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?
The IUPAC name of (2S,4S,5S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (CID 71068884) is (2S,4S,5S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide.
What is the SMILES notation for (2S,4S,5S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?
The canonical SMILES for (2S,4S,5S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide is COCCCCc1cc(CC(C[C@H](N)[C@@H](O)C[C@H](C(N)=O)C(C)C)C(C)C)ccc1OC.
What is the InChIKey of (2S,4S,5S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?
The InChIKey is JOXCLXJQEBYGPO-NSBVFQKPSA-N. The full InChI is InChI=1S/C26H46N2O4/c1-17(2)21(15-23(27)24(29)16-22(18(3)4)26(28)30)14-19-10-11-25(32-6)20(13-19)9-7-8-12-31-5/h10-11,13,17-18,21-24,29H,7-9,12,14-16,27H2,1-6H3,(H2,28,30)/t21?,22-,23-,24-/m0/s1.
What are the key properties of (2S,4S,5S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?
(2S,4S,5S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide has a molecular weight of 450.66 g/mol, XLogP of 3.70, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide is sourced from PubChem (CID 71068884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).