1-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-4-hydroxypyrrolidin-2-one

C24H40N2O6 — CID 68577839

IUPAC1-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-4-hydroxypyrrolidin-2-one
SMILESCOCCCOc1cc(CC(CC(N)C(O)CN2CC(O)CC2=O)C(C)C)ccc1OC
InChIInChI=1S/C24H40N2O6/c1-16(2)18(12-20(25)21(28)15-26-14-19(27)13-24(26)29)10-17-6-7-22(31-4)23(11-17)32-9-5-8-30-3/h6-7,11,16,18-21,27-28H,5,8-10,12-15,25H2,1-4H3
InChIKeyYKSXGTGLWZCIGM-UHFFFAOYSA-N
MW452.59 g/mol
LogP1.60
Rot. Bonds14

About 1-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-4-hydroxypyrrolidin-2-one

1-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-4-hydroxypyrrolidin-2-one (PubChem CID 68577839) has the molecular formula C24H40N2O6 and a molecular weight of 452.59 g/mol. Its IUPAC name is 1-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-4-hydroxypyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-4-hydroxypyrrolidin-2-one
PubChem CID68577839
Molecular FormulaC24H40N2O6
Molecular Weight452.59 g/mol
Exact Mass452.29
IUPAC Name1-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-4-hydroxypyrrolidin-2-one
SMILESCOCCCOc1cc(CC(CC(N)C(O)CN2CC(O)CC2=O)C(C)C)ccc1OC
InChIInChI=1S/C24H40N2O6/c1-16(2)18(12-20(25)21(28)15-26-14-19(27)13-24(26)29)10-17-6-7-22(31-4)23(11-17)32-9-5-8-30-3/h6-7,11,16,18-21,27-28H,5,8-10,12-15,25H2,1-4H3
InChIKeyYKSXGTGLWZCIGM-UHFFFAOYSA-N
XLogP1.60
TPSA114.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]pyrrolidin-3-ol;dihydrochloride
CID 68577642
(2S,3S,5S)-3-amino-1-(azetidin-1-yl)-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-2-ol;dihydrochloride
CID 68591217
(2S,3S,5S)-3-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-piperidin-1-ylheptan-2-ol;dihydrochloride
CID 11237533
1-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-3,3-dimethylazepan-2-one
CID 68575971
(4S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid
CID 69124922
(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(1-methylazetidin-3-yl)-2-propan-2-ylnonanamide
CID 59765643
(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutoxy)phenyl]methyl]-2,8-dimethylnonanoic acid
CID 22865673
3-[[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]amino]-4-(2-cyclopropylethylamino)cyclobut-3-ene-1,2-dione
CID 24857702
5-amino-4-hydroxy-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide
CID 56663749
1-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-3-(2-cyclopropylethyl)urea
CID 11627109
(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2-propan-2-ylnonanamide
CID 24992152
5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]-2-propan-2-ylnonanamide
CID 90741295

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-4-hydroxypyrrolidin-2-one?
The IUPAC name of 1-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-4-hydroxypyrrolidin-2-one (CID 68577839) is 1-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-4-hydroxypyrrolidin-2-one.
What is the SMILES notation for 1-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-4-hydroxypyrrolidin-2-one?
The canonical SMILES for 1-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-4-hydroxypyrrolidin-2-one is COCCCOc1cc(CC(CC(N)C(O)CN2CC(O)CC2=O)C(C)C)ccc1OC.
What is the InChIKey of 1-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-4-hydroxypyrrolidin-2-one?
The InChIKey is YKSXGTGLWZCIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O6/c1-16(2)18(12-20(25)21(28)15-26-14-19(27)13-24(26)29)10-17-6-7-22(31-4)23(11-17)32-9-5-8-30-3/h6-7,11,16,18-21,27-28H,5,8-10,12-15,25H2,1-4H3.
What are the key properties of 1-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-4-hydroxypyrrolidin-2-one?
1-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-4-hydroxypyrrolidin-2-one has a molecular weight of 452.59 g/mol, XLogP of 1.60, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-4-hydroxypyrrolidin-2-one is sourced from PubChem (CID 68577839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).