(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

C28H30N2O8 — CID 125122432

IUPAC(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
SMILESCOc1ccc([C@H](CC(=O)N[C@H]2CCc3ccccc3NC2=O)c2c(O)cc(C)oc2=O)c(OC)c1OC
InChIInChI=1S/C28H30N2O8/c1-15-13-21(31)24(28(34)38-15)18(17-10-12-22(35-2)26(37-4)25(17)36-3)14-23(32)29-20-11-9-16-7-5-6-8-19(16)30-27(20)33/h5-8,10,12-13,18,20,31H,9,11,14H2,1-4H3,(H,29,32)(H,30,33)/t18-,20-/m0/s1
InChIKeyJPYBZNQEFRFUNG-ICSRJNTNSA-N
MW522.55 g/mol
LogP3.27
Rot. Bonds8

About (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

(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 (PubChem CID 125122432) has the molecular formula C28H30N2O8 and a molecular weight of 522.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID125122432
Molecular FormulaC28H30N2O8
Molecular Weight522.55 g/mol
Exact Mass522.20
IUPAC Name(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
SMILESCOc1ccc([C@H](CC(=O)N[C@H]2CCc3ccccc3NC2=O)c2c(O)cc(C)oc2=O)c(OC)c1OC
InChIInChI=1S/C28H30N2O8/c1-15-13-21(31)24(28(34)38-15)18(17-10-12-22(35-2)26(37-4)25(17)36-3)14-23(32)29-20-11-9-16-7-5-6-8-19(16)30-27(20)33/h5-8,10,12-13,18,20,31H,9,11,14H2,1-4H3,(H,29,32)(H,30,33)/t18-,20-/m0/s1
InChIKeyJPYBZNQEFRFUNG-ICSRJNTNSA-N
XLogP3.27
TPSA136.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.55
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(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-(3-phenylpropyl)-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122676
2-[4-[[(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]acetic acid
CID 125429996
(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
(3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122035
N-[4-[[(3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]-2-methylpropanamide
CID 125428522
N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-2-phenylacetamide
CID 139617273
2-(5-methyl-7-oxo-2-phenylfuro[3,2-b]pyran-3-yl)-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)acetamide
CID 134716939
3-amino-3-methyl-N-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]butanamide
CID 18651454
(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N,3-bis(3,4,5-trimethoxyphenyl)propanamide
CID 124890926
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@H](CC(=O)N[C@H]2CCc3ccccc3NC2=O)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-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3-(2,3,4-trimethoxyphenyl)propanamide?
The InChIKey is JPYBZNQEFRFUNG-ICSRJNTNSA-N. The full InChI is InChI=1S/C28H30N2O8/c1-15-13-21(31)24(28(34)38-15)18(17-10-12-22(35-2)26(37-4)25(17)36-3)14-23(32)29-20-11-9-16-7-5-6-8-19(16)30-27(20)33/h5-8,10,12-13,18,20,31H,9,11,14H2,1-4H3,(H,29,32)(H,30,33)/t18-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 522.55 g/mol, XLogP of 3.27, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 125122432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).