N-[(2R,3R,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide

C28H50N2O5 — CID 69227113

IUPACN-[(2R,3R,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide
SMILESCCCCC(C)(C)C(=O)NC[C@@H](O)[C@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C
InChIInChI=1S/C28H50N2O5/c1-8-9-13-28(4,5)27(32)30-19-24(31)23(29)18-22(20(2)3)16-21-11-12-25(34-7)26(17-21)35-15-10-14-33-6/h11-12,17,20,22-24,31H,8-10,13-16,18-19,29H2,1-7H3,(H,30,32)/t22-,23+,24+/m0/s1
InChIKeyUGHCASAUWROTPF-RBZQAINGSA-N
MW494.72 g/mol
LogP4.34
Rot. Bonds18

About N-[(2R,3R,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide

N-[(2R,3R,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide (PubChem CID 69227113) has the molecular formula C28H50N2O5 and a molecular weight of 494.72 g/mol. Its IUPAC name is N-[(2R,3R,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide.

Molecular Properties

Compound NameN-[(2R,3R,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide
PubChem CID69227113
Molecular FormulaC28H50N2O5
Molecular Weight494.72 g/mol
Exact Mass494.37
IUPAC NameN-[(2R,3R,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide
SMILESCCCCC(C)(C)C(=O)NC[C@@H](O)[C@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C
InChIInChI=1S/C28H50N2O5/c1-8-9-13-28(4,5)27(32)30-19-24(31)23(29)18-22(20(2)3)16-21-11-12-25(34-7)26(17-21)35-15-10-14-33-6/h11-12,17,20,22-24,31H,8-10,13-16,18-19,29H2,1-7H3,(H,30,32)/t22-,23+,24+/m0/s1
InChIKeyUGHCASAUWROTPF-RBZQAINGSA-N
XLogP4.34
TPSA103.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
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'}

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Related Compounds

N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2,2-dimethylpentanamide
CID 68576835
N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2,2-dimethylpentanamide;hydrochloride
CID 68576838
N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[3-(3-methoxypropoxy)-4-phenylphenyl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide
CID 11562918
N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-2-methylpropanamide
CID 68576305
N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-2-methylpropanamide;hydrochloride
CID 68576302
(2S)-N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide
CID 68576759
N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propanamide
CID 87502757
N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-(4-methoxyphenyl)-2-methylpropanamide;hydrochloride
CID 68576160
N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methyl-2-(4-methylphenyl)propanamide;hydrochloride
CID 68693720
N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methyl-2-piperidin-4-ylpropanamide;dihydrochloride
CID 68576271
(2R)-N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-3,3-dimethylbutanamide;hydrochloride
CID 68693039
N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-cyclopentyl-2-methylpropanamide;hydrochloride
CID 68575539

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide?
The IUPAC name of N-[(2R,3R,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide (CID 69227113) is N-[(2R,3R,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide.
What is the SMILES notation for N-[(2R,3R,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide?
The canonical SMILES for N-[(2R,3R,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide is CCCCC(C)(C)C(=O)NC[C@@H](O)[C@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C.
What is the InChIKey of N-[(2R,3R,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide?
The InChIKey is UGHCASAUWROTPF-RBZQAINGSA-N. The full InChI is InChI=1S/C28H50N2O5/c1-8-9-13-28(4,5)27(32)30-19-24(31)23(29)18-22(20(2)3)16-21-11-12-25(34-7)26(17-21)35-15-10-14-33-6/h11-12,17,20,22-24,31H,8-10,13-16,18-19,29H2,1-7H3,(H,30,32)/t22-,23+,24+/m0/s1.
What are the key properties of N-[(2R,3R,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide?
N-[(2R,3R,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide has a molecular weight of 494.72 g/mol, XLogP of 4.34, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide is sourced from PubChem (CID 69227113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).