(3S)-3-amino-5-methylsulfanyl-1-(4-phenyl-1,3-thiazol-2-yl)pentan-2-one;3-methylbenzoic acid;3-methyl-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]benzamide

C46H50N4O5S4 — CID 158586673

IUPAC(3S)-3-amino-5-methylsulfanyl-1-(4-phenyl-1,3-thiazol-2-yl)pentan-2-one;3-methylbenzoic acid;3-methyl-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]benzamide
SMILESCSCC[C@H](N)C(=O)Cc1nc(-c2ccccc2)cs1.CSCC[C@H](NC(=O)c1cccc(C)c1)C(=O)Cc1nc(-c2ccccc2)cs1.Cc1cccc(C(=O)O)c1
InChIInChI=1S/C23H24N2O2S2.C15H18N2OS2.C8H8O2/c1-16-7-6-10-18(13-16)23(27)25-19(11-12-28-2)21(26)14-22-24-20(15-29-22)17-8-4-3-5-9-17;1-19-8-7-12(16)14(18)9-15-17-13(10-20-15)11-5-3-2-4-6-11;1-6-3-2-4-7(5-6)8(9)10/h3-10,13,15,19H,11-12,14H2,1-2H3,(H,25,27);2-6,10,12H,7-9,16H2,1H3;2-5H,1H3,(H,9,10)/t19-;12-;/m00./s1
InChIKeyHTXKNKMIVGYRCL-XEMAHLBNSA-N
MW867.20 g/mol
LogP9.48
Rot. Bonds17

About (3S)-3-amino-5-methylsulfanyl-1-(4-phenyl-1,3-thiazol-2-yl)pentan-2-one;3-methylbenzoic acid;3-methyl-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]benzamide

(3S)-3-amino-5-methylsulfanyl-1-(4-phenyl-1,3-thiazol-2-yl)pentan-2-one;3-methylbenzoic acid;3-methyl-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]benzamide (PubChem CID 158586673) has the molecular formula C46H50N4O5S4 and a molecular weight of 867.20 g/mol. Its IUPAC name is (3S)-3-amino-5-methylsulfanyl-1-(4-phenyl-1,3-thiazol-2-yl)pentan-2-one;3-methylbenzoic acid;3-methyl-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]benzamide.

Molecular Properties

Compound Name(3S)-3-amino-5-methylsulfanyl-1-(4-phenyl-1,3-thiazol-2-yl)pentan-2-one;3-methylbenzoic acid;3-methyl-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]benzamide
PubChem CID158586673
Molecular FormulaC46H50N4O5S4
Molecular Weight867.20 g/mol
Exact Mass866.27
IUPAC Name(3S)-3-amino-5-methylsulfanyl-1-(4-phenyl-1,3-thiazol-2-yl)pentan-2-one;3-methylbenzoic acid;3-methyl-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]benzamide
SMILESCSCC[C@H](N)C(=O)Cc1nc(-c2ccccc2)cs1.CSCC[C@H](NC(=O)c1cccc(C)c1)C(=O)Cc1nc(-c2ccccc2)cs1.Cc1cccc(C(=O)O)c1
InChIInChI=1S/C23H24N2O2S2.C15H18N2OS2.C8H8O2/c1-16-7-6-10-18(13-16)23(27)25-19(11-12-28-2)21(26)14-22-24-20(15-29-22)17-8-4-3-5-9-17;1-19-8-7-12(16)14(18)9-15-17-13(10-20-15)11-5-3-2-4-6-11;1-6-3-2-4-7(5-6)8(9)10/h3-10,13,15,19H,11-12,14H2,1-2H3,(H,25,27);2-6,10,12H,7-9,16H2,1H3;2-5H,1H3,(H,9,10)/t19-;12-;/m00./s1
InChIKeyHTXKNKMIVGYRCL-XEMAHLBNSA-N
XLogP9.48
TPSA152.34 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.20
LogP ≤ 59.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (3S)-3-amino-5-methylsulfanyl-1-(4-phenyl-1,3-thiazol-2-yl)pentan-2-one;3-methylbenzoic acid;3-methyl-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]benzamide with MolForge

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Launch Full Analysis

Related Compounds

3-hydroxy-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]benzamide;sulfane
CID 158101924
4-methoxy-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]-3-methylsulfonylbenzamide
CID 158226955
4-amino-N-[(3S)-5-methylsulfanyl-2-oxo-1-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]pentan-3-yl]benzamide
CID 161010855
N-[(3S)-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)heptan-3-yl]benzamide
CID 157226633
N-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 167834726
4-[2-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 55548717
[3-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]phenyl]carbamic acid
CID 139370758
3-amino-1-(4-phenyl-1,3-thiazol-2-yl)hexan-2-one
CID 116554751
4-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]benzoic acid
CID 139371490
3-ethyl-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 139386638
N-[(2S)-1-amino-3-oxo-4-(4-phenyl-1,3-thiazol-2-yl)butan-2-yl]-3-(dimethylsulfamoyl)benzamide;sulfane
CID 161463731
N-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119495659

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-5-methylsulfanyl-1-(4-phenyl-1,3-thiazol-2-yl)pentan-2-one;3-methylbenzoic acid;3-methyl-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]benzamide?
The IUPAC name of (3S)-3-amino-5-methylsulfanyl-1-(4-phenyl-1,3-thiazol-2-yl)pentan-2-one;3-methylbenzoic acid;3-methyl-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]benzamide (CID 158586673) is (3S)-3-amino-5-methylsulfanyl-1-(4-phenyl-1,3-thiazol-2-yl)pentan-2-one;3-methylbenzoic acid;3-methyl-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]benzamide.
What is the SMILES notation for (3S)-3-amino-5-methylsulfanyl-1-(4-phenyl-1,3-thiazol-2-yl)pentan-2-one;3-methylbenzoic acid;3-methyl-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]benzamide?
The canonical SMILES for (3S)-3-amino-5-methylsulfanyl-1-(4-phenyl-1,3-thiazol-2-yl)pentan-2-one;3-methylbenzoic acid;3-methyl-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]benzamide is CSCC[C@H](N)C(=O)Cc1nc(-c2ccccc2)cs1.CSCC[C@H](NC(=O)c1cccc(C)c1)C(=O)Cc1nc(-c2ccccc2)cs1.Cc1cccc(C(=O)O)c1.
What is the InChIKey of (3S)-3-amino-5-methylsulfanyl-1-(4-phenyl-1,3-thiazol-2-yl)pentan-2-one;3-methylbenzoic acid;3-methyl-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]benzamide?
The InChIKey is HTXKNKMIVGYRCL-XEMAHLBNSA-N. The full InChI is InChI=1S/C23H24N2O2S2.C15H18N2OS2.C8H8O2/c1-16-7-6-10-18(13-16)23(27)25-19(11-12-28-2)21(26)14-22-24-20(15-29-22)17-8-4-3-5-9-17;1-19-8-7-12(16)14(18)9-15-17-13(10-20-15)11-5-3-2-4-6-11;1-6-3-2-4-7(5-6)8(9)10/h3-10,13,15,19H,11-12,14H2,1-2H3,(H,25,27);2-6,10,12H,7-9,16H2,1H3;2-5H,1H3,(H,9,10)/t19-;12-;/m00./s1.
What are the key properties of (3S)-3-amino-5-methylsulfanyl-1-(4-phenyl-1,3-thiazol-2-yl)pentan-2-one;3-methylbenzoic acid;3-methyl-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]benzamide?
(3S)-3-amino-5-methylsulfanyl-1-(4-phenyl-1,3-thiazol-2-yl)pentan-2-one;3-methylbenzoic acid;3-methyl-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]benzamide has a molecular weight of 867.20 g/mol, XLogP of 9.48, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-5-methylsulfanyl-1-(4-phenyl-1,3-thiazol-2-yl)pentan-2-one;3-methylbenzoic acid;3-methyl-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]benzamide is sourced from PubChem (CID 158586673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).