2-[[(2S,3R,4R)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-ethylsulfonylamino]-1,3-thiazole-4-carboxamide

C26H30F2N4O6S2 — CID 142205104

IUPAC2-[[(2S,3R,4R)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-ethylsulfonylamino]-1,3-thiazole-4-carboxamide
SMILESCCS(=O)(=O)N(c1nc(C(N)=O)cs1)[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)[C@H](O)C(C)C(=O)NCc1ccccc1
InChIInChI=1S/C26H30F2N4O6S2/c1-3-40(37,38)32(26-31-20(14-39-26)24(29)35)21(11-17-9-18(27)12-19(28)10-17)23(34)22(33)15(2)25(36)30-13-16-7-5-4-6-8-16/h4-10,12,14-15,21-23,33-34H,3,11,13H2,1-2H3,(H2,29,35)(H,30,36)/t15?,21-,22+,23+/m0/s1
InChIKeyVFXWBYJNCVWSOV-HCZSUOBMSA-N
MW596.68 g/mol
LogP1.96
Rot. Bonds13

About 2-[[(2S,3R,4R)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-ethylsulfonylamino]-1,3-thiazole-4-carboxamide

2-[[(2S,3R,4R)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-ethylsulfonylamino]-1,3-thiazole-4-carboxamide (PubChem CID 142205104) has the molecular formula C26H30F2N4O6S2 and a molecular weight of 596.68 g/mol. Its IUPAC name is 2-[[(2S,3R,4R)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-ethylsulfonylamino]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(2S,3R,4R)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-ethylsulfonylamino]-1,3-thiazole-4-carboxamide
PubChem CID142205104
Molecular FormulaC26H30F2N4O6S2
Molecular Weight596.68 g/mol
Exact Mass596.16
IUPAC Name2-[[(2S,3R,4R)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-ethylsulfonylamino]-1,3-thiazole-4-carboxamide
SMILESCCS(=O)(=O)N(c1nc(C(N)=O)cs1)[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)[C@H](O)C(C)C(=O)NCc1ccccc1
InChIInChI=1S/C26H30F2N4O6S2/c1-3-40(37,38)32(26-31-20(14-39-26)24(29)35)21(11-17-9-18(27)12-19(28)10-17)23(34)22(33)15(2)25(36)30-13-16-7-5-4-6-8-16/h4-10,12,14-15,21-23,33-34H,3,11,13H2,1-2H3,(H2,29,35)(H,30,36)/t15?,21-,22+,23+/m0/s1
InChIKeyVFXWBYJNCVWSOV-HCZSUOBMSA-N
XLogP1.96
TPSA162.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.68
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R,4R)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-ethylsulfonylamino]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[(2S,3R,4R)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-ethylsulfonylamino]-1,3-thiazole-4-carboxamide (CID 142205104) is 2-[[(2S,3R,4R)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-ethylsulfonylamino]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[(2S,3R,4R)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-ethylsulfonylamino]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[(2S,3R,4R)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-ethylsulfonylamino]-1,3-thiazole-4-carboxamide is CCS(=O)(=O)N(c1nc(C(N)=O)cs1)[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)[C@H](O)C(C)C(=O)NCc1ccccc1.
What is the InChIKey of 2-[[(2S,3R,4R)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-ethylsulfonylamino]-1,3-thiazole-4-carboxamide?
The InChIKey is VFXWBYJNCVWSOV-HCZSUOBMSA-N. The full InChI is InChI=1S/C26H30F2N4O6S2/c1-3-40(37,38)32(26-31-20(14-39-26)24(29)35)21(11-17-9-18(27)12-19(28)10-17)23(34)22(33)15(2)25(36)30-13-16-7-5-4-6-8-16/h4-10,12,14-15,21-23,33-34H,3,11,13H2,1-2H3,(H2,29,35)(H,30,36)/t15?,21-,22+,23+/m0/s1.
What are the key properties of 2-[[(2S,3R,4R)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-ethylsulfonylamino]-1,3-thiazole-4-carboxamide?
2-[[(2S,3R,4R)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-ethylsulfonylamino]-1,3-thiazole-4-carboxamide has a molecular weight of 596.68 g/mol, XLogP of 1.96, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3R,4R)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-ethylsulfonylamino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 142205104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).