(2S)-2-amino-4-methylsulfanyl-N-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]butanamide;methane;N-[(2S)-4-methylsulfanyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide;1-methylsulfonylpyrrole-3-carboxylic acid;molecular hydrogen;chloride

C51H58ClN10O9S6- — CID 163556546

IUPAC(2S)-2-amino-4-methylsulfanyl-N-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]butanamide;methane;N-[(2S)-4-methylsulfanyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide;1-methylsulfonylpyrrole-3-carboxylic acid;molecular hydrogen;chloride
SMILESC.CS(=O)(=O)n1ccc(C(=O)O)c1.CSCC[C@H](N)C(=O)Nc1nc(-c2cccc(-c3ccncc3)c2)cs1.CSCC[C@H](NC(=O)c1ccn(S(C)(=O)=O)c1)C(=O)Nc1nc(-c2cccc(-c3ccncc3)c2)cs1.[Cl-].[H][H]
InChIInChI=1S/C25H25N5O4S3.C19H20N4OS2.C6H7NO4S.CH4.ClH.H2/c1-35-13-9-21(27-23(31)20-8-12-30(15-20)37(2,33)34)24(32)29-25-28-22(16-36-25)19-5-3-4-18(14-19)17-6-10-26-11-7-17;1-25-10-7-16(20)18(24)23-19-22-17(12-26-19)15-4-2-3-14(11-15)13-5-8-21-9-6-13;1-12(10,11)7-3-2-5(4-7)6(8)9;;;/h3-8,10-12,14-16,21H,9,13H2,1-2H3,(H,27,31)(H,28,29,32);2-6,8-9,11-12,16H,7,10,20H2,1H3,(H,22,23,24);2-4H,1H3,(H,8,9);1H4;2*1H/p-1/t21-;16-;;;;/m00..../s1
InChIKeyMFWCYCIDPHVURP-XRVCLIBPSA-M
MW1182.94 g/mol
LogP5.74
Rot. Bonds19

About (2S)-2-amino-4-methylsulfanyl-N-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]butanamide;methane;N-[(2S)-4-methylsulfanyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide;1-methylsulfonylpyrrole-3-carboxylic acid;molecular hydrogen;chloride

(2S)-2-amino-4-methylsulfanyl-N-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]butanamide;methane;N-[(2S)-4-methylsulfanyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide;1-methylsulfonylpyrrole-3-carboxylic acid;molecular hydrogen;chloride (PubChem CID 163556546) has the molecular formula C51H58ClN10O9S6- and a molecular weight of 1182.94 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]butanamide;methane;N-[(2S)-4-methylsulfanyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide;1-methylsulfonylpyrrole-3-carboxylic acid;molecular hydrogen;chloride.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]butanamide;methane;N-[(2S)-4-methylsulfanyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide;1-methylsulfonylpyrrole-3-carboxylic acid;molecular hydrogen;chloride
PubChem CID163556546
Molecular FormulaC51H58ClN10O9S6-
Molecular Weight1182.94 g/mol
Exact Mass1181.24
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]butanamide;methane;N-[(2S)-4-methylsulfanyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide;1-methylsulfonylpyrrole-3-carboxylic acid;molecular hydrogen;chloride
SMILESC.CS(=O)(=O)n1ccc(C(=O)O)c1.CSCC[C@H](N)C(=O)Nc1nc(-c2cccc(-c3ccncc3)c2)cs1.CSCC[C@H](NC(=O)c1ccn(S(C)(=O)=O)c1)C(=O)Nc1nc(-c2cccc(-c3ccncc3)c2)cs1.[Cl-].[H][H]
InChIInChI=1S/C25H25N5O4S3.C19H20N4OS2.C6H7NO4S.CH4.ClH.H2/c1-35-13-9-21(27-23(31)20-8-12-30(15-20)37(2,33)34)24(32)29-25-28-22(16-36-25)19-5-3-4-18(14-19)17-6-10-26-11-7-17;1-25-10-7-16(20)18(24)23-19-22-17(12-26-19)15-4-2-3-14(11-15)13-5-8-21-9-6-13;1-12(10,11)7-3-2-5(4-7)6(8)9;;;/h3-8,10-12,14-16,21H,9,13H2,1-2H3,(H,27,31)(H,28,29,32);2-6,8-9,11-12,16H,7,10,20H2,1H3,(H,22,23,24);2-4H,1H3,(H,8,9);1H4;2*1H/p-1/t21-;16-;;;;/m00..../s1
InChIKeyMFWCYCIDPHVURP-XRVCLIBPSA-M
XLogP5.74
TPSA280.32 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001182.94
LogP ≤ 55.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze (2S)-2-amino-4-methylsulfanyl-N-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]butanamide;methane;N-[(2S)-4-methylsulfanyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide;1-methylsulfonylpyrrole-3-carboxylic acid;molecular hydrogen;chloride with MolForge

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Related Compounds

CID 139371523
CID 139371523
1,3-thiazol-2-amine;N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-b]pyridine-7-carboxamide;2-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-b]pyridine-7-carboxylic acid
CID 162127143
5-[[2-[(18S,34S)-34-[(S)-hydroxy(phenyl)methyl]-27-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,29,32-tetraoxo-3,13,20,26,36-pentathia-7,17,24,30,33,38,39,40,41,42-decazaheptacyclo[33.2.1.12,5.112,15.119,22.125,28.06,11]dotetraconta-1(37),2(42),4,6(11),7,9,12(41),14,19(40),21,25(39),27,35(38)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]pyrazine-2-carboxylic acid
CID 136614644
N-[4-methylsulfanyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide
CID 139371524
4-methyl-1-methylsulfonyl-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide
CID 154666773
N-[4-(dimethylamino)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide
CID 154667613
N-[(2R)-4-(dimethylamino)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide
CID 154667731
1-methylsulfonyl-N-[(2S)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]propan-2-yl]pyrrole-3-carboxamide
CID 154667769
1-methylsulfonyl-N-[2-oxo-2-[[4-[3-(2-piperazin-1-yl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide
CID 154668020
N-[3-methyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide
CID 154668155
N-[2-[[4-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide
CID 154668383
Sodium 2-[4-[3-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]acetate
CID 154668767

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]butanamide;methane;N-[(2S)-4-methylsulfanyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide;1-methylsulfonylpyrrole-3-carboxylic acid;molecular hydrogen;chloride?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]butanamide;methane;N-[(2S)-4-methylsulfanyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide;1-methylsulfonylpyrrole-3-carboxylic acid;molecular hydrogen;chloride (CID 163556546) is (2S)-2-amino-4-methylsulfanyl-N-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]butanamide;methane;N-[(2S)-4-methylsulfanyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide;1-methylsulfonylpyrrole-3-carboxylic acid;molecular hydrogen;chloride.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]butanamide;methane;N-[(2S)-4-methylsulfanyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide;1-methylsulfonylpyrrole-3-carboxylic acid;molecular hydrogen;chloride?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]butanamide;methane;N-[(2S)-4-methylsulfanyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide;1-methylsulfonylpyrrole-3-carboxylic acid;molecular hydrogen;chloride is C.CS(=O)(=O)n1ccc(C(=O)O)c1.CSCC[C@H](N)C(=O)Nc1nc(-c2cccc(-c3ccncc3)c2)cs1.CSCC[C@H](NC(=O)c1ccn(S(C)(=O)=O)c1)C(=O)Nc1nc(-c2cccc(-c3ccncc3)c2)cs1.[Cl-].[H][H].
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]butanamide;methane;N-[(2S)-4-methylsulfanyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide;1-methylsulfonylpyrrole-3-carboxylic acid;molecular hydrogen;chloride?
The InChIKey is MFWCYCIDPHVURP-XRVCLIBPSA-M. The full InChI is InChI=1S/C25H25N5O4S3.C19H20N4OS2.C6H7NO4S.CH4.ClH.H2/c1-35-13-9-21(27-23(31)20-8-12-30(15-20)37(2,33)34)24(32)29-25-28-22(16-36-25)19-5-3-4-18(14-19)17-6-10-26-11-7-17;1-25-10-7-16(20)18(24)23-19-22-17(12-26-19)15-4-2-3-14(11-15)13-5-8-21-9-6-13;1-12(10,11)7-3-2-5(4-7)6(8)9;;;/h3-8,10-12,14-16,21H,9,13H2,1-2H3,(H,27,31)(H,28,29,32);2-6,8-9,11-12,16H,7,10,20H2,1H3,(H,22,23,24);2-4H,1H3,(H,8,9);1H4;2*1H/p-1/t21-;16-;;;;/m00..../s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]butanamide;methane;N-[(2S)-4-methylsulfanyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide;1-methylsulfonylpyrrole-3-carboxylic acid;molecular hydrogen;chloride?
(2S)-2-amino-4-methylsulfanyl-N-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]butanamide;methane;N-[(2S)-4-methylsulfanyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide;1-methylsulfonylpyrrole-3-carboxylic acid;molecular hydrogen;chloride has a molecular weight of 1182.94 g/mol, XLogP of 5.74, 19 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-N-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]butanamide;methane;N-[(2S)-4-methylsulfanyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide;1-methylsulfonylpyrrole-3-carboxylic acid;molecular hydrogen;chloride is sourced from PubChem (CID 163556546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).