N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide

C22H30F2N4O6S2 — CID 10143904

IUPACN-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide
SMILESCC(C)CNC(=O)C[C@@H](O)[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1csc(N(C)S(C)(=O)=O)n1
InChIInChI=1S/C22H30F2N4O6S2/c1-12(2)10-25-19(30)9-18(29)20(31)16(7-13-5-14(23)8-15(24)6-13)26-21(32)17-11-35-22(27-17)28(3)36(4,33)34/h5-6,8,11-12,16,18,20,29,31H,7,9-10H2,1-4H3,(H,25,30)(H,26,32)/t16-,18+,20+/m0/s1
InChIKeyDQLUXGWHMKYGRI-ILZDJORESA-N
MW548.63 g/mol
LogP1.04
Rot. Bonds12

About N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide

N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide (PubChem CID 10143904) has the molecular formula C22H30F2N4O6S2 and a molecular weight of 548.63 g/mol. Its IUPAC name is N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide
PubChem CID10143904
Molecular FormulaC22H30F2N4O6S2
Molecular Weight548.63 g/mol
Exact Mass548.16
IUPAC NameN-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide
SMILESCC(C)CNC(=O)C[C@@H](O)[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1csc(N(C)S(C)(=O)=O)n1
InChIInChI=1S/C22H30F2N4O6S2/c1-12(2)10-25-19(30)9-18(29)20(31)16(7-13-5-14(23)8-15(24)6-13)26-21(32)17-11-35-22(27-17)28(3)36(4,33)34/h5-6,8,11-12,16,18,20,29,31H,7,9-10H2,1-4H3,(H,25,30)(H,26,32)/t16-,18+,20+/m0/s1
InChIKeyDQLUXGWHMKYGRI-ILZDJORESA-N
XLogP1.04
TPSA148.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.63
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

N-[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methoxyhexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide
CID 10141375
N-[5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxy-7-methoxyheptan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide
CID 22051407
N-[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
CID 23577905
N-[(4S,5R,6R)-5,6-dihydroxy-2-methyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
CID 58635606
N-[5,6-dihydroxy-2-methyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
CID 22136621
N-[1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methoxypentan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
CID 10161981
N-[(2S,3R,4R,5R)-5-acetamido-6-cyano-3,4-dihydroxy-1-phenylhexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide
CID 10118313
N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylhept-6-en-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide
CID 147138282
N-[6-cyano-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide
CID 10162364
N-[7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide
CID 22136645
N-[(2S,3R,4R,5R)-5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
CID 10209992
N-[5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
CID 22051402

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide (CID 10143904) is N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide is CC(C)CNC(=O)C[C@@H](O)[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1csc(N(C)S(C)(=O)=O)n1.
What is the InChIKey of N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide?
The InChIKey is DQLUXGWHMKYGRI-ILZDJORESA-N. The full InChI is InChI=1S/C22H30F2N4O6S2/c1-12(2)10-25-19(30)9-18(29)20(31)16(7-13-5-14(23)8-15(24)6-13)26-21(32)17-11-35-22(27-17)28(3)36(4,33)34/h5-6,8,11-12,16,18,20,29,31H,7,9-10H2,1-4H3,(H,25,30)(H,26,32)/t16-,18+,20+/m0/s1.
What are the key properties of N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide?
N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide has a molecular weight of 548.63 g/mol, XLogP of 1.04, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 10143904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).