2-[2-[[(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-oxocyclopentyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid

C25H26N2O6S2 — CID 59570896

IUPAC2-[2-[[(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-oxocyclopentyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(NC(=O)/C(=C/[C@H]2CCC(=O)C2)c2ccc(S(=O)(=O)C3CC3)c(C3CC3)c2)n1
InChIInChI=1S/C25H26N2O6S2/c28-18-5-1-14(9-18)10-21(24(31)27-25-26-17(13-34-25)12-23(29)30)16-4-8-22(20(11-16)15-2-3-15)35(32,33)19-6-7-19/h4,8,10-11,13-15,19H,1-3,5-7,9,12H2,(H,29,30)(H,26,27,31)/b21-10+/t14-/m0/s1
InChIKeyFSSODYCVSXZOQK-MNUWJXFPSA-N
MW514.63 g/mol
LogP3.97
Rot. Bonds9

About 2-[2-[[(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-oxocyclopentyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[[(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-oxocyclopentyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 59570896) has the molecular formula C25H26N2O6S2 and a molecular weight of 514.63 g/mol. Its IUPAC name is 2-[2-[[(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-oxocyclopentyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-oxocyclopentyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID59570896
Molecular FormulaC25H26N2O6S2
Molecular Weight514.63 g/mol
Exact Mass514.12
IUPAC Name2-[2-[[(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-oxocyclopentyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(NC(=O)/C(=C/[C@H]2CCC(=O)C2)c2ccc(S(=O)(=O)C3CC3)c(C3CC3)c2)n1
InChIInChI=1S/C25H26N2O6S2/c28-18-5-1-14(9-18)10-21(24(31)27-25-26-17(13-34-25)12-23(29)30)16-4-8-22(20(11-16)15-2-3-15)35(32,33)19-6-7-19/h4,8,10-11,13-15,19H,1-3,5-7,9,12H2,(H,29,30)(H,26,27,31)/b21-10+/t14-/m0/s1
InChIKeyFSSODYCVSXZOQK-MNUWJXFPSA-N
XLogP3.97
TPSA130.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[4-(fluoromethyl)-1,3-thiazol-2-yl]-3-[(1S)-3-oxocyclopentyl]prop-2-enamide
CID 59570921
2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[4-[(1S)-1,2-dihydroxyethyl]-1,3-thiazol-2-yl]-3-[(1S)-3-oxocyclopentyl]prop-2-enamide
CID 91526688
6-[[(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-oxocyclopentyl]prop-2-enoyl]amino]pyridine-3-carboxylic acid;hydrochloride
CID 68671111
2-(3-cyclopropyl-4-methylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)-3-[(1S)-3-oxocyclopentyl]prop-2-enamide
CID 91508944
(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-fluorocyclopentyl]-N-(1-methylpyrazol-3-yl)prop-2-enamide
CID 59571038
(E)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[(1S,3R)-3-hydroxycyclopentyl]-1-(1-methylpyrazol-3-yl)but-3-en-2-one
CID 159808571
2-[2-[[(E)-2,3-diphenylprop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 102534467
(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1R)-3-oxocyclopentyl]propanoic acid
CID 59570882
tert-butyl 3-[[2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]prop-2-enoyl]amino]pyrazole-1-carboxylate
CID 68670891
3-cyclopentyl-2-(4-cyclopropylsulfonylphenyl)-N-[4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]prop-2-enamide
CID 76674886
2-[2-[[(Z)-2-methylbut-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 115909600
2-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-fluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 25262909

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-oxocyclopentyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-oxocyclopentyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 59570896) is 2-[2-[[(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-oxocyclopentyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-oxocyclopentyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-oxocyclopentyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1csc(NC(=O)/C(=C/[C@H]2CCC(=O)C2)c2ccc(S(=O)(=O)C3CC3)c(C3CC3)c2)n1.
What is the InChIKey of 2-[2-[[(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-oxocyclopentyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is FSSODYCVSXZOQK-MNUWJXFPSA-N. The full InChI is InChI=1S/C25H26N2O6S2/c28-18-5-1-14(9-18)10-21(24(31)27-25-26-17(13-34-25)12-23(29)30)16-4-8-22(20(11-16)15-2-3-15)35(32,33)19-6-7-19/h4,8,10-11,13-15,19H,1-3,5-7,9,12H2,(H,29,30)(H,26,27,31)/b21-10+/t14-/m0/s1.
What are the key properties of 2-[2-[[(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-oxocyclopentyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-oxocyclopentyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 514.63 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1S)-3-oxocyclopentyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 59570896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).