(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(3-phenylpropyl)-3-(2,3,4-trimethoxyphenyl)propanamide

C27H31NO7 — CID 125122676

IUPAC(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(3-phenylpropyl)-3-(2,3,4-trimethoxyphenyl)propanamide
SMILESCOc1ccc([C@H](CC(=O)NCCCc2ccccc2)c2c(O)cc(C)oc2=O)c(OC)c1OC
InChIInChI=1S/C27H31NO7/c1-17-15-21(29)24(27(31)35-17)20(19-12-13-22(32-2)26(34-4)25(19)33-3)16-23(30)28-14-8-11-18-9-6-5-7-10-18/h5-7,9-10,12-13,15,20,29H,8,11,14,16H2,1-4H3,(H,28,30)/t20-/m0/s1
InChIKeyNKBCSZXMYLAVHU-FQEVSTJZSA-N
MW481.55 g/mol
LogP3.95
Rot. Bonds11

About (3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(3-phenylpropyl)-3-(2,3,4-trimethoxyphenyl)propanamide

(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(3-phenylpropyl)-3-(2,3,4-trimethoxyphenyl)propanamide (PubChem CID 125122676) has the molecular formula C27H31NO7 and a molecular weight of 481.55 g/mol. Its IUPAC name is (3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(3-phenylpropyl)-3-(2,3,4-trimethoxyphenyl)propanamide.

Molecular Properties

Compound Name(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(3-phenylpropyl)-3-(2,3,4-trimethoxyphenyl)propanamide
PubChem CID125122676
Molecular FormulaC27H31NO7
Molecular Weight481.55 g/mol
Exact Mass481.21
IUPAC Name(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(3-phenylpropyl)-3-(2,3,4-trimethoxyphenyl)propanamide
SMILESCOc1ccc([C@H](CC(=O)NCCCc2ccccc2)c2c(O)cc(C)oc2=O)c(OC)c1OC
InChIInChI=1S/C27H31NO7/c1-17-15-21(29)24(27(31)35-17)20(19-12-13-22(32-2)26(34-4)25(19)33-3)16-23(30)28-14-8-11-18-9-6-5-7-10-18/h5-7,9-10,12-13,15,20,29H,8,11,14,16H2,1-4H3,(H,28,30)/t20-/m0/s1
InChIKeyNKBCSZXMYLAVHU-FQEVSTJZSA-N
XLogP3.95
TPSA107.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122035
(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(pyridin-3-ylmethyl)-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122125
(3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122412
(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122527
2-[4-[[(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]acetic acid
CID 125429996
N-[4-[[(3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]-2-methylpropanamide
CID 125428522
(3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 124891638
(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[(3S)-2-oxooxolan-3-yl]-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122564
(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125123337
(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122432
3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 91973663
(3S)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(4-methoxyphenyl)propanamide
CID 124891621

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(3-phenylpropyl)-3-(2,3,4-trimethoxyphenyl)propanamide?
The IUPAC name of (3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(3-phenylpropyl)-3-(2,3,4-trimethoxyphenyl)propanamide (CID 125122676) is (3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(3-phenylpropyl)-3-(2,3,4-trimethoxyphenyl)propanamide.
What is the SMILES notation for (3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(3-phenylpropyl)-3-(2,3,4-trimethoxyphenyl)propanamide?
The canonical SMILES for (3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(3-phenylpropyl)-3-(2,3,4-trimethoxyphenyl)propanamide is COc1ccc([C@H](CC(=O)NCCCc2ccccc2)c2c(O)cc(C)oc2=O)c(OC)c1OC.
What is the InChIKey of (3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(3-phenylpropyl)-3-(2,3,4-trimethoxyphenyl)propanamide?
The InChIKey is NKBCSZXMYLAVHU-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H31NO7/c1-17-15-21(29)24(27(31)35-17)20(19-12-13-22(32-2)26(34-4)25(19)33-3)16-23(30)28-14-8-11-18-9-6-5-7-10-18/h5-7,9-10,12-13,15,20,29H,8,11,14,16H2,1-4H3,(H,28,30)/t20-/m0/s1.
What are the key properties of (3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(3-phenylpropyl)-3-(2,3,4-trimethoxyphenyl)propanamide?
(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(3-phenylpropyl)-3-(2,3,4-trimethoxyphenyl)propanamide has a molecular weight of 481.55 g/mol, XLogP of 3.95, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(3-phenylpropyl)-3-(2,3,4-trimethoxyphenyl)propanamide is sourced from PubChem (CID 125122676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).