3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]benzamide

C24H34N4O4S — CID 24878948

IUPAC3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]benzamide
SMILESCCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC)cc(N2CCCCS2(=O)=O)c1
InChIInChI=1S/C24H34N4O4S/c1-3-26-20-14-19(15-21(16-20)28-11-7-8-12-33(28,31)32)24(30)27-22(23(29)17-25-2)13-18-9-5-4-6-10-18/h4-6,9-10,14-16,22-23,25-26,29H,3,7-8,11-13,17H2,1-2H3,(H,27,30)/t22-,23+/m0/s1
InChIKeyRGVHPEANFGTPJD-XZOQPEGZSA-N
MW474.63 g/mol
LogP1.97
Rot. Bonds10

About 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]benzamide

3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]benzamide (PubChem CID 24878948) has the molecular formula C24H34N4O4S and a molecular weight of 474.63 g/mol. Its IUPAC name is 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]benzamide.

Molecular Properties

Compound Name3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]benzamide
PubChem CID24878948
Molecular FormulaC24H34N4O4S
Molecular Weight474.63 g/mol
Exact Mass474.23
IUPAC Name3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]benzamide
SMILESCCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC)cc(N2CCCCS2(=O)=O)c1
InChIInChI=1S/C24H34N4O4S/c1-3-26-20-14-19(15-21(16-20)28-11-7-8-12-33(28,31)32)24(30)27-22(23(29)17-25-2)13-18-9-5-4-6-10-18/h4-6,9-10,14-16,22-23,25-26,29H,3,7-8,11-13,17H2,1-2H3,(H,27,30)/t22-,23+/m0/s1
InChIKeyRGVHPEANFGTPJD-XZOQPEGZSA-N
XLogP1.97
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]benzamide;hydrochloride
CID 69356736
N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide
CID 24878946
N-[(2S,3R)-4-(butan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide;hydrochloride
CID 69360455
3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(1-propan-2-ylcyclopropyl)amino]butan-2-yl]benzamide;hydrochloride
CID 69361591
N-[(2S,3R)-4-(1-bicyclo[2.2.1]heptanylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide
CID 44528759
3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[[1-(4-methylpentyl)cyclopropyl]amino]-1-phenylbutan-2-yl]benzamide;hydrochloride
CID 69360762
N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(ethylamino)benzamide
CID 69357208
N-[(2S,3R)-4-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide
CID 69357765
3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 24794397
N-[(2S,3R)-4-[1-(3-chlorophenyl)propylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide
CID 44528565
3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)ethylamino]-1-phenylbutan-2-yl]benzamide;hydrochloride
CID 69356645
3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-4-[(2-fluoro-5-methoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
CID 69359366

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]benzamide?
The IUPAC name of 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]benzamide (CID 24878948) is 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]benzamide.
What is the SMILES notation for 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]benzamide?
The canonical SMILES for 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]benzamide is CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC)cc(N2CCCCS2(=O)=O)c1.
What is the InChIKey of 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]benzamide?
The InChIKey is RGVHPEANFGTPJD-XZOQPEGZSA-N. The full InChI is InChI=1S/C24H34N4O4S/c1-3-26-20-14-19(15-21(16-20)28-11-7-8-12-33(28,31)32)24(30)27-22(23(29)17-25-2)13-18-9-5-4-6-10-18/h4-6,9-10,14-16,22-23,25-26,29H,3,7-8,11-13,17H2,1-2H3,(H,27,30)/t22-,23+/m0/s1.
What are the key properties of 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]benzamide?
3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]benzamide has a molecular weight of 474.63 g/mol, XLogP of 1.97, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]benzamide is sourced from PubChem (CID 24878948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).