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

C26H46N2O5 — CID 10004756

IUPAC(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[3-(3-hydroxypropoxy)-4-methoxyphenyl]methyl]-2,8-dimethylnonanamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCO)c1)C(C)C
InChIInChI=1S/C26H46N2O5/c1-6-7-11-28-26(31)19(4)14-23(30)22(27)17-21(18(2)3)15-20-9-10-24(32-5)25(16-20)33-13-8-12-29/h9-10,16,18-19,21-23,29-30H,6-8,11-15,17,27H2,1-5H3,(H,28,31)/t19-,21+,22+,23+/m1/s1
InChIKeyMOFNHEDQVLWLOH-SWUCNREESA-N
MW466.66 g/mol
LogP3.29
Rot. Bonds17

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

(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[3-(3-hydroxypropoxy)-4-methoxyphenyl]methyl]-2,8-dimethylnonanamide (PubChem CID 10004756) has the molecular formula C26H46N2O5 and a molecular weight of 466.66 g/mol. Its IUPAC name is (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[3-(3-hydroxypropoxy)-4-methoxyphenyl]methyl]-2,8-dimethylnonanamide.

Molecular Properties

Compound Name(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[3-(3-hydroxypropoxy)-4-methoxyphenyl]methyl]-2,8-dimethylnonanamide
PubChem CID10004756
Molecular FormulaC26H46N2O5
Molecular Weight466.66 g/mol
Exact Mass466.34
IUPAC Name(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[3-(3-hydroxypropoxy)-4-methoxyphenyl]methyl]-2,8-dimethylnonanamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCO)c1)C(C)C
InChIInChI=1S/C26H46N2O5/c1-6-7-11-28-26(31)19(4)14-23(30)22(27)17-21(18(2)3)15-20-9-10-24(32-5)25(16-20)33-13-8-12-29/h9-10,16,18-19,21-23,29-30H,6-8,11-15,17,27H2,1-5H3,(H,28,31)/t19-,21+,22+,23+/m1/s1
InChIKeyMOFNHEDQVLWLOH-SWUCNREESA-N
XLogP3.29
TPSA114.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.66
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-N-butyl-4-hydroxy-7-[[3-(3-hydroxypropoxy)-4-methoxyphenyl]methyl]-2,8-dimethylnonanamide?
The IUPAC name of (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[3-(3-hydroxypropoxy)-4-methoxyphenyl]methyl]-2,8-dimethylnonanamide (CID 10004756) is (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[3-(3-hydroxypropoxy)-4-methoxyphenyl]methyl]-2,8-dimethylnonanamide.
What is the SMILES notation for (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[3-(3-hydroxypropoxy)-4-methoxyphenyl]methyl]-2,8-dimethylnonanamide?
The canonical SMILES for (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[3-(3-hydroxypropoxy)-4-methoxyphenyl]methyl]-2,8-dimethylnonanamide is CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCO)c1)C(C)C.
What is the InChIKey of (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[3-(3-hydroxypropoxy)-4-methoxyphenyl]methyl]-2,8-dimethylnonanamide?
The InChIKey is MOFNHEDQVLWLOH-SWUCNREESA-N. The full InChI is InChI=1S/C26H46N2O5/c1-6-7-11-28-26(31)19(4)14-23(30)22(27)17-21(18(2)3)15-20-9-10-24(32-5)25(16-20)33-13-8-12-29/h9-10,16,18-19,21-23,29-30H,6-8,11-15,17,27H2,1-5H3,(H,28,31)/t19-,21+,22+,23+/m1/s1.
What are the key properties of (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[3-(3-hydroxypropoxy)-4-methoxyphenyl]methyl]-2,8-dimethylnonanamide?
(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[3-(3-hydroxypropoxy)-4-methoxyphenyl]methyl]-2,8-dimethylnonanamide has a molecular weight of 466.66 g/mol, XLogP of 3.29, 17 rotatable bonds, 4 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-4-hydroxy-7-[[3-(3-hydroxypropoxy)-4-methoxyphenyl]methyl]-2,8-dimethylnonanamide is sourced from PubChem (CID 10004756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).