(1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(3-methylpentan-3-ylamino)heptan-2-ol

C26H48N2O4 — CID 160695275

IUPAC(1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(3-methylpentan-3-ylamino)heptan-2-ol
SMILESCCC(C)(CC)N[C@H](N)[C@@H](O)CC[C@@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C
InChIInChI=1S/C26H48N2O4/c1-8-26(5,9-2)28-25(27)22(29)13-12-21(19(3)4)17-20-11-14-23(31-7)24(18-20)32-16-10-15-30-6/h11,14,18-19,21-22,25,28-29H,8-10,12-13,15-17,27H2,1-7H3/t21-,22-,25-/m0/s1
InChIKeyRPXLEAQHXJGGAH-HWBMXIPRSA-N
MW452.68 g/mol
LogP4.52
Rot. Bonds17

About (1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(3-methylpentan-3-ylamino)heptan-2-ol

(1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(3-methylpentan-3-ylamino)heptan-2-ol (PubChem CID 160695275) has the molecular formula C26H48N2O4 and a molecular weight of 452.68 g/mol. Its IUPAC name is (1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(3-methylpentan-3-ylamino)heptan-2-ol.

Molecular Properties

Compound Name(1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(3-methylpentan-3-ylamino)heptan-2-ol
PubChem CID160695275
Molecular FormulaC26H48N2O4
Molecular Weight452.68 g/mol
Exact Mass452.36
IUPAC Name(1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(3-methylpentan-3-ylamino)heptan-2-ol
SMILESCCC(C)(CC)N[C@H](N)[C@@H](O)CC[C@@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C
InChIInChI=1S/C26H48N2O4/c1-8-26(5,9-2)28-25(27)22(29)13-12-21(19(3)4)17-20-11-14-23(31-7)24(18-20)32-16-10-15-30-6/h11,14,18-19,21-22,25,28-29H,8-10,12-13,15-17,27H2,1-7H3/t21-,22-,25-/m0/s1
InChIKeyRPXLEAQHXJGGAH-HWBMXIPRSA-N
XLogP4.52
TPSA85.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.68
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(3-methylpentan-3-ylamino)heptan-2-ol with MolForge

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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-[(2R,3R,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide
CID 69227113
N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2,2-dimethylpentanamide;hydrochloride
CID 68576838
(1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-morpholin-4-ylheptan-2-ol
CID 159205466
4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
CID 143806313
N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-N-ethyl-2,2-dimethylpropanamide
CID 68577199
7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid
CID 123378037
(3S,5R)-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyl-3-propan-2-yldecan-2-one
CID 143289312
tert-butyl 2-amino-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoate
CID 68775665
(4S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid
CID 69124922
4-[(2R)-2-(bromomethyl)-3-methylbutyl]-1-methoxy-2-(3-methoxypropoxy)benzene
CID 11325823
N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-2-methylpropanamide
CID 68576305

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(3-methylpentan-3-ylamino)heptan-2-ol?
The IUPAC name of (1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(3-methylpentan-3-ylamino)heptan-2-ol (CID 160695275) is (1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(3-methylpentan-3-ylamino)heptan-2-ol.
What is the SMILES notation for (1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(3-methylpentan-3-ylamino)heptan-2-ol?
The canonical SMILES for (1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(3-methylpentan-3-ylamino)heptan-2-ol is CCC(C)(CC)N[C@H](N)[C@@H](O)CC[C@@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C.
What is the InChIKey of (1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(3-methylpentan-3-ylamino)heptan-2-ol?
The InChIKey is RPXLEAQHXJGGAH-HWBMXIPRSA-N. The full InChI is InChI=1S/C26H48N2O4/c1-8-26(5,9-2)28-25(27)22(29)13-12-21(19(3)4)17-20-11-14-23(31-7)24(18-20)32-16-10-15-30-6/h11,14,18-19,21-22,25,28-29H,8-10,12-13,15-17,27H2,1-7H3/t21-,22-,25-/m0/s1.
What are the key properties of (1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(3-methylpentan-3-ylamino)heptan-2-ol?
(1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(3-methylpentan-3-ylamino)heptan-2-ol has a molecular weight of 452.68 g/mol, XLogP of 4.52, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(3-methylpentan-3-ylamino)heptan-2-ol is sourced from PubChem (CID 160695275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).