(2R,4S,5S,7S)-5-amino-N-butyl-7-[[3-(3-ethoxypropoxy)-4-methoxyphenyl]methyl]-4-hydroxy-2,8-dimethylnonanamide

C28H50N2O5 — CID 10391042

IUPAC(2R,4S,5S,7S)-5-amino-N-butyl-7-[[3-(3-ethoxypropoxy)-4-methoxyphenyl]methyl]-4-hydroxy-2,8-dimethylnonanamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOCC)c1)C(C)C
InChIInChI=1S/C28H50N2O5/c1-7-9-13-30-28(32)21(5)16-25(31)24(29)19-23(20(3)4)17-22-11-12-26(33-6)27(18-22)35-15-10-14-34-8-2/h11-12,18,20-21,23-25,31H,7-10,13-17,19,29H2,1-6H3,(H,30,32)/t21-,23+,24+,25+/m1/s1
InChIKeySLCBURKXFKCBTM-VZVHPENPSA-N
MW494.72 g/mol
LogP4.34
Rot. Bonds19

About (2R,4S,5S,7S)-5-amino-N-butyl-7-[[3-(3-ethoxypropoxy)-4-methoxyphenyl]methyl]-4-hydroxy-2,8-dimethylnonanamide

(2R,4S,5S,7S)-5-amino-N-butyl-7-[[3-(3-ethoxypropoxy)-4-methoxyphenyl]methyl]-4-hydroxy-2,8-dimethylnonanamide (PubChem CID 10391042) has the molecular formula C28H50N2O5 and a molecular weight of 494.72 g/mol. Its IUPAC name is (2R,4S,5S,7S)-5-amino-N-butyl-7-[[3-(3-ethoxypropoxy)-4-methoxyphenyl]methyl]-4-hydroxy-2,8-dimethylnonanamide.

Molecular Properties

Compound Name(2R,4S,5S,7S)-5-amino-N-butyl-7-[[3-(3-ethoxypropoxy)-4-methoxyphenyl]methyl]-4-hydroxy-2,8-dimethylnonanamide
PubChem CID10391042
Molecular FormulaC28H50N2O5
Molecular Weight494.72 g/mol
Exact Mass494.37
IUPAC Name(2R,4S,5S,7S)-5-amino-N-butyl-7-[[3-(3-ethoxypropoxy)-4-methoxyphenyl]methyl]-4-hydroxy-2,8-dimethylnonanamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOCC)c1)C(C)C
InChIInChI=1S/C28H50N2O5/c1-7-9-13-30-28(32)21(5)16-25(31)24(29)19-23(20(3)4)17-22-11-12-26(33-6)27(18-22)35-15-10-14-34-8-2/h11-12,18,20-21,23-25,31H,7-10,13-17,19,29H2,1-6H3,(H,30,32)/t21-,23+,24+,25+/m1/s1
InChIKeySLCBURKXFKCBTM-VZVHPENPSA-N
XLogP4.34
TPSA103.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.72
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,4S,5S,7S)-5-amino-N-butyl-7-[[3-(3-ethoxypropoxy)-4-methoxyphenyl]methyl]-4-hydroxy-2,8-dimethylnonanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S,7S)-5-amino-N-butyl-7-[[3-(3-ethoxypropoxy)-4-methoxyphenyl]methyl]-4-hydroxy-2,8-dimethylnonanamide?
The IUPAC name of (2R,4S,5S,7S)-5-amino-N-butyl-7-[[3-(3-ethoxypropoxy)-4-methoxyphenyl]methyl]-4-hydroxy-2,8-dimethylnonanamide (CID 10391042) is (2R,4S,5S,7S)-5-amino-N-butyl-7-[[3-(3-ethoxypropoxy)-4-methoxyphenyl]methyl]-4-hydroxy-2,8-dimethylnonanamide.
What is the SMILES notation for (2R,4S,5S,7S)-5-amino-N-butyl-7-[[3-(3-ethoxypropoxy)-4-methoxyphenyl]methyl]-4-hydroxy-2,8-dimethylnonanamide?
The canonical SMILES for (2R,4S,5S,7S)-5-amino-N-butyl-7-[[3-(3-ethoxypropoxy)-4-methoxyphenyl]methyl]-4-hydroxy-2,8-dimethylnonanamide is CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOCC)c1)C(C)C.
What is the InChIKey of (2R,4S,5S,7S)-5-amino-N-butyl-7-[[3-(3-ethoxypropoxy)-4-methoxyphenyl]methyl]-4-hydroxy-2,8-dimethylnonanamide?
The InChIKey is SLCBURKXFKCBTM-VZVHPENPSA-N. The full InChI is InChI=1S/C28H50N2O5/c1-7-9-13-30-28(32)21(5)16-25(31)24(29)19-23(20(3)4)17-22-11-12-26(33-6)27(18-22)35-15-10-14-34-8-2/h11-12,18,20-21,23-25,31H,7-10,13-17,19,29H2,1-6H3,(H,30,32)/t21-,23+,24+,25+/m1/s1.
What are the key properties of (2R,4S,5S,7S)-5-amino-N-butyl-7-[[3-(3-ethoxypropoxy)-4-methoxyphenyl]methyl]-4-hydroxy-2,8-dimethylnonanamide?
(2R,4S,5S,7S)-5-amino-N-butyl-7-[[3-(3-ethoxypropoxy)-4-methoxyphenyl]methyl]-4-hydroxy-2,8-dimethylnonanamide has a molecular weight of 494.72 g/mol, XLogP of 4.34, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S,7S)-5-amino-N-butyl-7-[[3-(3-ethoxypropoxy)-4-methoxyphenyl]methyl]-4-hydroxy-2,8-dimethylnonanamide is sourced from PubChem (CID 10391042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).