(3S,4R)-4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide

C26H30N4O6S2 — CID 54527994

IUPAC(3S,4R)-4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide
SMILESCC(=O)Nc1nc(C)c(S(=O)(=O)N[C@@H]2c3cc(C(=O)NCCc4ccccc4)ccc3OC(C)(C)[C@H]2O)s1
InChIInChI=1S/C26H30N4O6S2/c1-15-24(37-25(28-15)29-16(2)31)38(34,35)30-21-19-14-18(10-11-20(19)36-26(3,4)22(21)32)23(33)27-13-12-17-8-6-5-7-9-17/h5-11,14,21-22,30,32H,12-13H2,1-4H3,(H,27,33)(H,28,29,31)/t21-,22+/m1/s1
InChIKeyYULYVKIITVZWFL-YADHBBJMSA-N
MW558.68 g/mol
LogP2.93
Rot. Bonds8

About (3S,4R)-4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide

(3S,4R)-4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide (PubChem CID 54527994) has the molecular formula C26H30N4O6S2 and a molecular weight of 558.68 g/mol. Its IUPAC name is (3S,4R)-4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide.

Molecular Properties

Compound Name(3S,4R)-4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide
PubChem CID54527994
Molecular FormulaC26H30N4O6S2
Molecular Weight558.68 g/mol
Exact Mass558.16
IUPAC Name(3S,4R)-4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide
SMILESCC(=O)Nc1nc(C)c(S(=O)(=O)N[C@@H]2c3cc(C(=O)NCCc4ccccc4)ccc3OC(C)(C)[C@H]2O)s1
InChIInChI=1S/C26H30N4O6S2/c1-15-24(37-25(28-15)29-16(2)31)38(34,35)30-21-19-14-18(10-11-20(19)36-26(3,4)22(21)32)23(33)27-13-12-17-8-6-5-7-9-17/h5-11,14,21-22,30,32H,12-13H2,1-4H3,(H,27,33)(H,28,29,31)/t21-,22+/m1/s1
InChIKeyYULYVKIITVZWFL-YADHBBJMSA-N
XLogP2.93
TPSA146.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.68
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3S,4R)-4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide with MolForge

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Related Compounds

(3S,4R)-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[(2,3,4-trichlorophenyl)sulfonylamino]-3,4-dihydrochromene-6-carboxamide
CID 54357035
(3S,4R)-4-[(2-chloro-6-methylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide
CID 54571220
(3S,4R)-4-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide
CID 54464697
3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3,4-dihydrochromene-6-carboxamide
CID 23556780
(3S,4R)-4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide
CID 59033825
3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]thiophen-2-yl]sulfonylamino]-3,4-dihydrochromene-6-carboxamide
CID 23556784
N-[4-methyl-5-(2-pyridin-3-ylethylsulfamoyl)-1,3-thiazol-2-yl]acetamide
CID 118741351
4-[3-[2-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]propyl]benzoic acid
CID 87541248
3-[2-[2-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 87541848
4-(ethylsulfamoyl)-N-(2-phenylethyl)benzamide
CID 51160983
(3S,4R)-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-hydroxy-2,2-dimethyl-4-(naphthalen-1-ylsulfonylamino)-3,4-dihydrochromene-6-carboxamide
CID 54043533
(8R)-7,7-dimethyl-9-(2-phenylethylamino)-8,9-dihydropyrano[2,3-g]quinoxalin-8-ol
CID 143110134

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide?
The IUPAC name of (3S,4R)-4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide (CID 54527994) is (3S,4R)-4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide.
What is the SMILES notation for (3S,4R)-4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide?
The canonical SMILES for (3S,4R)-4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide is CC(=O)Nc1nc(C)c(S(=O)(=O)N[C@@H]2c3cc(C(=O)NCCc4ccccc4)ccc3OC(C)(C)[C@H]2O)s1.
What is the InChIKey of (3S,4R)-4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide?
The InChIKey is YULYVKIITVZWFL-YADHBBJMSA-N. The full InChI is InChI=1S/C26H30N4O6S2/c1-15-24(37-25(28-15)29-16(2)31)38(34,35)30-21-19-14-18(10-11-20(19)36-26(3,4)22(21)32)23(33)27-13-12-17-8-6-5-7-9-17/h5-11,14,21-22,30,32H,12-13H2,1-4H3,(H,27,33)(H,28,29,31)/t21-,22+/m1/s1.
What are the key properties of (3S,4R)-4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide?
(3S,4R)-4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide has a molecular weight of 558.68 g/mol, XLogP of 2.93, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide is sourced from PubChem (CID 54527994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).