N-[3-[3-[(1R,2R)-3-amino-1-hydroxy-2-methylpropyl]-5-(cyclopentylmethoxy)phenoxy]-3-[3-(cyclohexylmethoxy)phenyl]propyl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide

C39H60N2O8 — CID 126619666

IUPACN-[3-[3-[(1R,2R)-3-amino-1-hydroxy-2-methylpropyl]-5-(cyclopentylmethoxy)phenoxy]-3-[3-(cyclohexylmethoxy)phenyl]propyl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide
SMILESCOCCOCCOCC(=O)NCCC(Oc1cc(OCC2CCCC2)cc([C@H](O)[C@H](C)CN)c1)c1cccc(OCC2CCCCC2)c1
InChIInChI=1S/C39H60N2O8/c1-29(25-40)39(43)33-22-35(48-27-31-11-6-7-12-31)24-36(23-33)49-37(15-16-41-38(42)28-46-20-19-45-18-17-44-2)32-13-8-14-34(21-32)47-26-30-9-4-3-5-10-30/h8,13-14,21-24,29-31,37,39,43H,3-7,9-12,15-20,25-28,40H2,1-2H3,(H,41,42)/t29-,37?,39-/m1/s1
InChIKeyHTKSJMDJSGKQNK-KUZKURSOSA-N
MW684.91 g/mol
LogP6.15
Rot. Bonds23

About N-[3-[3-[(1R,2R)-3-amino-1-hydroxy-2-methylpropyl]-5-(cyclopentylmethoxy)phenoxy]-3-[3-(cyclohexylmethoxy)phenyl]propyl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide

N-[3-[3-[(1R,2R)-3-amino-1-hydroxy-2-methylpropyl]-5-(cyclopentylmethoxy)phenoxy]-3-[3-(cyclohexylmethoxy)phenyl]propyl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide (PubChem CID 126619666) has the molecular formula C39H60N2O8 and a molecular weight of 684.91 g/mol. Its IUPAC name is N-[3-[3-[(1R,2R)-3-amino-1-hydroxy-2-methylpropyl]-5-(cyclopentylmethoxy)phenoxy]-3-[3-(cyclohexylmethoxy)phenyl]propyl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide.

Molecular Properties

Compound NameN-[3-[3-[(1R,2R)-3-amino-1-hydroxy-2-methylpropyl]-5-(cyclopentylmethoxy)phenoxy]-3-[3-(cyclohexylmethoxy)phenyl]propyl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide
PubChem CID126619666
Molecular FormulaC39H60N2O8
Molecular Weight684.91 g/mol
Exact Mass684.43
IUPAC NameN-[3-[3-[(1R,2R)-3-amino-1-hydroxy-2-methylpropyl]-5-(cyclopentylmethoxy)phenoxy]-3-[3-(cyclohexylmethoxy)phenyl]propyl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide
SMILESCOCCOCCOCC(=O)NCCC(Oc1cc(OCC2CCCC2)cc([C@H](O)[C@H](C)CN)c1)c1cccc(OCC2CCCCC2)c1
InChIInChI=1S/C39H60N2O8/c1-29(25-40)39(43)33-22-35(48-27-31-11-6-7-12-31)24-36(23-33)49-37(15-16-41-38(42)28-46-20-19-45-18-17-44-2)32-13-8-14-34(21-32)47-26-30-9-4-3-5-10-30/h8,13-14,21-24,29-31,37,39,43H,3-7,9-12,15-20,25-28,40H2,1-2H3,(H,41,42)/t29-,37?,39-/m1/s1
InChIKeyHTKSJMDJSGKQNK-KUZKURSOSA-N
XLogP6.15
TPSA130.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.91
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[3-[3-[(1R,2R)-3-amino-1-hydroxy-2-methylpropyl]-5-(cyclopentylmethoxy)phenoxy]-3-[3-(cyclohexylmethoxy)phenyl]propyl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide with MolForge

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Related Compounds

(1S,2S)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propane-1,2-diol
CID 58027593
3-[3-(cyclooctylmethoxy)phenyl]-3-methoxypropan-1-amine
CID 170002396
(1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol;ethane
CID 143785909
(1S,2R)-2,3-diamino-1-[3-(cycloheptylmethoxy)phenyl]propan-1-ol
CID 130347435
(1R,2R)-2-(aminomethyl)-1-[3-(cyclohexylmethoxy)phenyl]pentan-1-ol
CID 174358586
2-[3-(cyclohexylmethoxy)phenoxy]propan-1-amine
CID 67316667
1-[3-(cyclopentylmethoxy)phenyl]ethanamine
CID 61344449
N-[3-[3-(cyclohexylmethoxy)cyclohexa-1,3-dien-1-yl]-3-hydroxypropyl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide
CID 163803748
2-[3-(1-hydroxyethyl)phenoxy]-N-(3-methoxypropyl)acetamide
CID 61486589
2-[3-(cyclohexylmethoxy)phenoxy]propylcarbamic acid
CID 68856997
3-amino-1-[3-(cyclohexylmethylamino)phenyl]-2-methylpropan-1-ol
CID 59316933
1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol
CID 58097643

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(1R,2R)-3-amino-1-hydroxy-2-methylpropyl]-5-(cyclopentylmethoxy)phenoxy]-3-[3-(cyclohexylmethoxy)phenyl]propyl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide?
The IUPAC name of N-[3-[3-[(1R,2R)-3-amino-1-hydroxy-2-methylpropyl]-5-(cyclopentylmethoxy)phenoxy]-3-[3-(cyclohexylmethoxy)phenyl]propyl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide (CID 126619666) is N-[3-[3-[(1R,2R)-3-amino-1-hydroxy-2-methylpropyl]-5-(cyclopentylmethoxy)phenoxy]-3-[3-(cyclohexylmethoxy)phenyl]propyl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide.
What is the SMILES notation for N-[3-[3-[(1R,2R)-3-amino-1-hydroxy-2-methylpropyl]-5-(cyclopentylmethoxy)phenoxy]-3-[3-(cyclohexylmethoxy)phenyl]propyl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide?
The canonical SMILES for N-[3-[3-[(1R,2R)-3-amino-1-hydroxy-2-methylpropyl]-5-(cyclopentylmethoxy)phenoxy]-3-[3-(cyclohexylmethoxy)phenyl]propyl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide is COCCOCCOCC(=O)NCCC(Oc1cc(OCC2CCCC2)cc([C@H](O)[C@H](C)CN)c1)c1cccc(OCC2CCCCC2)c1.
What is the InChIKey of N-[3-[3-[(1R,2R)-3-amino-1-hydroxy-2-methylpropyl]-5-(cyclopentylmethoxy)phenoxy]-3-[3-(cyclohexylmethoxy)phenyl]propyl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide?
The InChIKey is HTKSJMDJSGKQNK-KUZKURSOSA-N. The full InChI is InChI=1S/C39H60N2O8/c1-29(25-40)39(43)33-22-35(48-27-31-11-6-7-12-31)24-36(23-33)49-37(15-16-41-38(42)28-46-20-19-45-18-17-44-2)32-13-8-14-34(21-32)47-26-30-9-4-3-5-10-30/h8,13-14,21-24,29-31,37,39,43H,3-7,9-12,15-20,25-28,40H2,1-2H3,(H,41,42)/t29-,37?,39-/m1/s1.
What are the key properties of N-[3-[3-[(1R,2R)-3-amino-1-hydroxy-2-methylpropyl]-5-(cyclopentylmethoxy)phenoxy]-3-[3-(cyclohexylmethoxy)phenyl]propyl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide?
N-[3-[3-[(1R,2R)-3-amino-1-hydroxy-2-methylpropyl]-5-(cyclopentylmethoxy)phenoxy]-3-[3-(cyclohexylmethoxy)phenyl]propyl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide has a molecular weight of 684.91 g/mol, XLogP of 6.15, 23 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(1R,2R)-3-amino-1-hydroxy-2-methylpropyl]-5-(cyclopentylmethoxy)phenoxy]-3-[3-(cyclohexylmethoxy)phenyl]propyl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide is sourced from PubChem (CID 126619666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).