(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)butan-2-one;3-[[2-[(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-2-oxobutyl]-1,3-thiazol-5-yl]oxy]benzoic acid

C46H53NO11S3 — CID 157259295

IUPAC(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)butan-2-one;3-[[2-[(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-2-oxobutyl]-1,3-thiazol-5-yl]oxy]benzoic acid
SMILESCC(=O)[C@H](CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1.O=C(O)c1cccc(Oc2cnc(CC(=O)[C@H](CC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)c1
InChIInChI=1S/C28H29NO7S2.C18H24O4S/c30-25(16-26-29-17-27(37-26)36-21-3-1-2-20(15-21)28(31)32)24(14-18-10-12-35-13-11-18)19-4-6-22(7-5-19)38(33,34)23-8-9-23;1-13(19)18(12-14-8-10-22-11-9-14)15-2-4-16(5-3-15)23(20,21)17-6-7-17/h1-7,15,17-18,23-24H,8-14,16H2,(H,31,32);2-5,14,17-18H,6-12H2,1H3/t24-;18-/m10/s1
InChIKeyAXGQOELNCXAPNT-DUCPBSJKSA-N
MW892.13 g/mol
LogP8.39
Rot. Bonds17

About (3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)butan-2-one;3-[[2-[(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-2-oxobutyl]-1,3-thiazol-5-yl]oxy]benzoic acid

(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)butan-2-one;3-[[2-[(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-2-oxobutyl]-1,3-thiazol-5-yl]oxy]benzoic acid (PubChem CID 157259295) has the molecular formula C46H53NO11S3 and a molecular weight of 892.13 g/mol. Its IUPAC name is (3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)butan-2-one;3-[[2-[(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-2-oxobutyl]-1,3-thiazol-5-yl]oxy]benzoic acid.

Molecular Properties

Compound Name(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)butan-2-one;3-[[2-[(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-2-oxobutyl]-1,3-thiazol-5-yl]oxy]benzoic acid
PubChem CID157259295
Molecular FormulaC46H53NO11S3
Molecular Weight892.13 g/mol
Exact Mass891.28
IUPAC Name(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)butan-2-one;3-[[2-[(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-2-oxobutyl]-1,3-thiazol-5-yl]oxy]benzoic acid
SMILESCC(=O)[C@H](CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1.O=C(O)c1cccc(Oc2cnc(CC(=O)[C@H](CC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)c1
InChIInChI=1S/C28H29NO7S2.C18H24O4S/c30-25(16-26-29-17-27(37-26)36-21-3-1-2-20(15-21)28(31)32)24(14-18-10-12-35-13-11-18)19-4-6-22(7-5-19)38(33,34)23-8-9-23;1-13(19)18(12-14-8-10-22-11-9-14)15-2-4-16(5-3-15)23(20,21)17-6-7-17/h1-7,15,17-18,23-24H,8-14,16H2,(H,31,32);2-5,14,17-18H,6-12H2,1H3/t24-;18-/m10/s1
InChIKeyAXGQOELNCXAPNT-DUCPBSJKSA-N
XLogP8.39
TPSA180.30 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.13
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)butan-2-one;3-[[2-[(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-2-oxobutyl]-1,3-thiazol-5-yl]oxy]benzoic acid with MolForge

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Related Compounds

3-[[2-[(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-2-oxobutyl]-1,3-thiazol-5-yl]oxy]benzoic acid
CID 123410116
(2R)-N-[5-(3-acetylphenoxy)-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanamide
CID 88972975
(3R)-4-[(3S)-1-acetylpyrrolidin-3-yl]-3-(4-cyclopropylsulfonylphenyl)-1-(5-methoxy-1,3-thiazol-2-yl)butan-2-one
CID 158392917
(2R)-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)-N-[5-[3-(2H-tetrazol-5-yl)phenoxy]-1,3-thiazol-2-yl]propanamide
CID 24780394
2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid
CID 21093929
ethyl 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3S)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate
CID 88861633
(2R)-2-(4-cyclopropylsulfonylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
CID 24906075
2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(hydroxymethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide
CID 86669564
5-(4-cyclopropylsulfonylphenyl)-6-(oxan-4-yl)-1-pyridin-2-ylhexane-1,4-dione
CID 59331378
(2R)-N-[5-[3-(azetidine-1-carbonyl)phenoxy]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfinylphenyl)-3-(oxan-4-yl)propanamide
CID 143606191
2-(4-cyclopropylsulfonylphenyl)-N-methoxy-N-methyl-3-(oxan-4-yl)propanamide
CID 59331597
(2R)-2-[4-[cyclopropyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-(oxan-4-yl)propanoic acid
CID 143893799

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)butan-2-one;3-[[2-[(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-2-oxobutyl]-1,3-thiazol-5-yl]oxy]benzoic acid?
The IUPAC name of (3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)butan-2-one;3-[[2-[(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-2-oxobutyl]-1,3-thiazol-5-yl]oxy]benzoic acid (CID 157259295) is (3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)butan-2-one;3-[[2-[(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-2-oxobutyl]-1,3-thiazol-5-yl]oxy]benzoic acid.
What is the SMILES notation for (3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)butan-2-one;3-[[2-[(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-2-oxobutyl]-1,3-thiazol-5-yl]oxy]benzoic acid?
The canonical SMILES for (3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)butan-2-one;3-[[2-[(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-2-oxobutyl]-1,3-thiazol-5-yl]oxy]benzoic acid is CC(=O)[C@H](CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1.O=C(O)c1cccc(Oc2cnc(CC(=O)[C@H](CC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)c1.
What is the InChIKey of (3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)butan-2-one;3-[[2-[(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-2-oxobutyl]-1,3-thiazol-5-yl]oxy]benzoic acid?
The InChIKey is AXGQOELNCXAPNT-DUCPBSJKSA-N. The full InChI is InChI=1S/C28H29NO7S2.C18H24O4S/c30-25(16-26-29-17-27(37-26)36-21-3-1-2-20(15-21)28(31)32)24(14-18-10-12-35-13-11-18)19-4-6-22(7-5-19)38(33,34)23-8-9-23;1-13(19)18(12-14-8-10-22-11-9-14)15-2-4-16(5-3-15)23(20,21)17-6-7-17/h1-7,15,17-18,23-24H,8-14,16H2,(H,31,32);2-5,14,17-18H,6-12H2,1H3/t24-;18-/m10/s1.
What are the key properties of (3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)butan-2-one;3-[[2-[(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-2-oxobutyl]-1,3-thiazol-5-yl]oxy]benzoic acid?
(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)butan-2-one;3-[[2-[(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-2-oxobutyl]-1,3-thiazol-5-yl]oxy]benzoic acid has a molecular weight of 892.13 g/mol, XLogP of 8.39, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)butan-2-one;3-[[2-[(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-2-oxobutyl]-1,3-thiazol-5-yl]oxy]benzoic acid is sourced from PubChem (CID 157259295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).