ethyl 2-[[4-(2-methoxy-2-oxoethyl)-1,5-dioxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate

C20H28N2O6S — CID 56990838

IUPACethyl 2-[[4-(2-methoxy-2-oxoethyl)-1,5-dioxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate
SMILESCCOC(=O)C(CCc1ccccc1)NC1CS(=O)CCN(CC(=O)OC)C1=O
InChIInChI=1S/C20H28N2O6S/c1-3-28-20(25)16(10-9-15-7-5-4-6-8-15)21-17-14-29(26)12-11-22(19(17)24)13-18(23)27-2/h4-8,16-17,21H,3,9-14H2,1-2H3
InChIKeyUIAKCFGKFJPCBG-UHFFFAOYSA-N
MW424.52 g/mol
LogP0.27
Rot. Bonds9

About ethyl 2-[[4-(2-methoxy-2-oxoethyl)-1,5-dioxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate

ethyl 2-[[4-(2-methoxy-2-oxoethyl)-1,5-dioxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate (PubChem CID 56990838) has the molecular formula C20H28N2O6S and a molecular weight of 424.52 g/mol. Its IUPAC name is ethyl 2-[[4-(2-methoxy-2-oxoethyl)-1,5-dioxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 2-[[4-(2-methoxy-2-oxoethyl)-1,5-dioxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate
PubChem CID56990838
Molecular FormulaC20H28N2O6S
Molecular Weight424.52 g/mol
Exact Mass424.17
IUPAC Nameethyl 2-[[4-(2-methoxy-2-oxoethyl)-1,5-dioxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate
SMILESCCOC(=O)C(CCc1ccccc1)NC1CS(=O)CCN(CC(=O)OC)C1=O
InChIInChI=1S/C20H28N2O6S/c1-3-28-20(25)16(10-9-15-7-5-4-6-8-15)21-17-14-29(26)12-11-22(19(17)24)13-18(23)27-2/h4-8,16-17,21H,3,9-14H2,1-2H3
InChIKeyUIAKCFGKFJPCBG-UHFFFAOYSA-N
XLogP0.27
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[4-(2-methoxy-2-oxoethyl)-1,5-dioxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[1-(2-ethoxy-2-oxoethyl)-2-oxoazonan-3-yl]amino]-4-phenylbutanoate
CID 23322753
ethyl (2S)-2-[[(3R)-5-(2-methoxy-2-oxoethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-4-phenylbutanoate
CID 13375113
2-[3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoazonan-1-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 23322742
2-[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1-oxo-1,4-thiazocan-4-yl]acetic acid
CID 23318042
2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
CID 66746620
ethyl (1S,3S,6R,9aS)-6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1,5-dioxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate
CID 57231435
2-[3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid chloride
CID 71296885
2-[(3R)-3-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid;hydrochloride
CID 56924237
7-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid
CID 2751
2-[3-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
CID 67935682
(4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid;hydrochloride
CID 70393319
ethyl (2S)-2-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-3-yl]amino]-4-phenylbutanoate
CID 67866234

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(2-methoxy-2-oxoethyl)-1,5-dioxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate?
The IUPAC name of ethyl 2-[[4-(2-methoxy-2-oxoethyl)-1,5-dioxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate (CID 56990838) is ethyl 2-[[4-(2-methoxy-2-oxoethyl)-1,5-dioxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate.
What is the SMILES notation for ethyl 2-[[4-(2-methoxy-2-oxoethyl)-1,5-dioxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate?
The canonical SMILES for ethyl 2-[[4-(2-methoxy-2-oxoethyl)-1,5-dioxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate is CCOC(=O)C(CCc1ccccc1)NC1CS(=O)CCN(CC(=O)OC)C1=O.
What is the InChIKey of ethyl 2-[[4-(2-methoxy-2-oxoethyl)-1,5-dioxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate?
The InChIKey is UIAKCFGKFJPCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6S/c1-3-28-20(25)16(10-9-15-7-5-4-6-8-15)21-17-14-29(26)12-11-22(19(17)24)13-18(23)27-2/h4-8,16-17,21H,3,9-14H2,1-2H3.
What are the key properties of ethyl 2-[[4-(2-methoxy-2-oxoethyl)-1,5-dioxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate?
ethyl 2-[[4-(2-methoxy-2-oxoethyl)-1,5-dioxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate has a molecular weight of 424.52 g/mol, XLogP of 0.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(2-methoxy-2-oxoethyl)-1,5-dioxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate is sourced from PubChem (CID 56990838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).