(2S)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-5-[4-(2-methylpropyl)phenyl]-4-oxo-2-propan-2-ylhexanamide

C27H37NO4 — CID 147631717

IUPAC(2S)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-5-[4-(2-methylpropyl)phenyl]-4-oxo-2-propan-2-ylhexanamide
SMILESCOc1cc(CNC(=O)[C@@H](CC(=O)C(C)c2ccc(CC(C)C)cc2)C(C)C)ccc1O
InChIInChI=1S/C27H37NO4/c1-17(2)13-20-7-10-22(11-8-20)19(5)25(30)15-23(18(3)4)27(31)28-16-21-9-12-24(29)26(14-21)32-6/h7-12,14,17-19,23,29H,13,15-16H2,1-6H3,(H,28,31)/t19?,23-/m0/s1
InChIKeyGFVSGFDVWQRQFY-BVHINDKJSA-N
MW439.60 g/mol
LogP5.25
Rot. Bonds11

About (2S)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-5-[4-(2-methylpropyl)phenyl]-4-oxo-2-propan-2-ylhexanamide

(2S)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-5-[4-(2-methylpropyl)phenyl]-4-oxo-2-propan-2-ylhexanamide (PubChem CID 147631717) has the molecular formula C27H37NO4 and a molecular weight of 439.60 g/mol. Its IUPAC name is (2S)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-5-[4-(2-methylpropyl)phenyl]-4-oxo-2-propan-2-ylhexanamide.

Molecular Properties

Compound Name(2S)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-5-[4-(2-methylpropyl)phenyl]-4-oxo-2-propan-2-ylhexanamide
PubChem CID147631717
Molecular FormulaC27H37NO4
Molecular Weight439.60 g/mol
Exact Mass439.27
IUPAC Name(2S)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-5-[4-(2-methylpropyl)phenyl]-4-oxo-2-propan-2-ylhexanamide
SMILESCOc1cc(CNC(=O)[C@@H](CC(=O)C(C)c2ccc(CC(C)C)cc2)C(C)C)ccc1O
InChIInChI=1S/C27H37NO4/c1-17(2)13-20-7-10-22(11-8-20)19(5)25(30)15-23(18(3)4)27(31)28-16-21-9-12-24(29)26(14-21)32-6/h7-12,14,17-19,23,29H,13,15-16H2,1-6H3,(H,28,31)/t19?,23-/m0/s1
InChIKeyGFVSGFDVWQRQFY-BVHINDKJSA-N
XLogP5.25
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-5-[4-(2-methylpropyl)phenyl]-4-oxo-2-propan-2-ylhexanamide with MolForge

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Related Compounds

N-[[3-methoxy-4-(7-methyloctoxy)phenyl]methyl]-3-[4-(2-methylpropyl)phenyl]-2-oxobutanamide
CID 46941170
3-(3,4-dihydroxyphenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylpropanamide
CID 112522401
N-[(4-hydroxy-3-methoxyphenyl)methyl]-2-imidazol-1-ylpropanamide
CID 60509216
2-methoxy-4-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]phenol
CID 81348669
4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2-methoxyphenol
CID 81353611
2-benzylsulfanyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]propanamide
CID 51087014
3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 175012341
(E,2S)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-2-methylnon-6-enamide
CID 66589228
methyl (3R)-4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methylbutanoate
CID 143847693
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-phenylpropanamide
CID 110355750
2-methoxy-4-[[1-(4-nitrophenyl)ethylamino]methyl]phenol
CID 139637273
methyl 4,5-dimethoxy-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]benzoate
CID 2827389

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-5-[4-(2-methylpropyl)phenyl]-4-oxo-2-propan-2-ylhexanamide?
The IUPAC name of (2S)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-5-[4-(2-methylpropyl)phenyl]-4-oxo-2-propan-2-ylhexanamide (CID 147631717) is (2S)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-5-[4-(2-methylpropyl)phenyl]-4-oxo-2-propan-2-ylhexanamide.
What is the SMILES notation for (2S)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-5-[4-(2-methylpropyl)phenyl]-4-oxo-2-propan-2-ylhexanamide?
The canonical SMILES for (2S)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-5-[4-(2-methylpropyl)phenyl]-4-oxo-2-propan-2-ylhexanamide is COc1cc(CNC(=O)[C@@H](CC(=O)C(C)c2ccc(CC(C)C)cc2)C(C)C)ccc1O.
What is the InChIKey of (2S)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-5-[4-(2-methylpropyl)phenyl]-4-oxo-2-propan-2-ylhexanamide?
The InChIKey is GFVSGFDVWQRQFY-BVHINDKJSA-N. The full InChI is InChI=1S/C27H37NO4/c1-17(2)13-20-7-10-22(11-8-20)19(5)25(30)15-23(18(3)4)27(31)28-16-21-9-12-24(29)26(14-21)32-6/h7-12,14,17-19,23,29H,13,15-16H2,1-6H3,(H,28,31)/t19?,23-/m0/s1.
What are the key properties of (2S)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-5-[4-(2-methylpropyl)phenyl]-4-oxo-2-propan-2-ylhexanamide?
(2S)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-5-[4-(2-methylpropyl)phenyl]-4-oxo-2-propan-2-ylhexanamide has a molecular weight of 439.60 g/mol, XLogP of 5.25, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-5-[4-(2-methylpropyl)phenyl]-4-oxo-2-propan-2-ylhexanamide is sourced from PubChem (CID 147631717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).