[3-[[(3S)-4-[5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate

C29H35N3O6S — CID 58788547

IUPAC[3-[[(3S)-4-[5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate
SMILESC=CCNC(=O)C1N(C(=O)[C@@H](O)C(Cc2ccccc2)NC(=O)c2cccc(OC(C)=O)c2C)CSC1(C)C
InChIInChI=1S/C29H35N3O6S/c1-6-15-30-27(36)25-29(4,5)39-17-32(25)28(37)24(34)22(16-20-11-8-7-9-12-20)31-26(35)21-13-10-14-23(18(21)2)38-19(3)33/h6-14,22,24-25,34H,1,15-17H2,2-5H3,(H,30,36)(H,31,35)/t22?,24-,25?/m0/s1
InChIKeySIOZTBXMHVXUKU-JYNIAERNSA-N
MW553.68 g/mol
LogP2.60
Rot. Bonds10

About [3-[[(3S)-4-[5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate

[3-[[(3S)-4-[5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate (PubChem CID 58788547) has the molecular formula C29H35N3O6S and a molecular weight of 553.68 g/mol. Its IUPAC name is [3-[[(3S)-4-[5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate.

Molecular Properties

Compound Name[3-[[(3S)-4-[5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate
PubChem CID58788547
Molecular FormulaC29H35N3O6S
Molecular Weight553.68 g/mol
Exact Mass553.22
IUPAC Name[3-[[(3S)-4-[5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate
SMILESC=CCNC(=O)C1N(C(=O)[C@@H](O)C(Cc2ccccc2)NC(=O)c2cccc(OC(C)=O)c2C)CSC1(C)C
InChIInChI=1S/C29H35N3O6S/c1-6-15-30-27(36)25-29(4,5)39-17-32(25)28(37)24(34)22(16-20-11-8-7-9-12-20)31-26(35)21-13-10-14-23(18(21)2)38-19(3)33/h6-14,22,24-25,34H,1,15-17H2,2-5H3,(H,30,36)(H,31,35)/t22?,24-,25?/m0/s1
InChIKeySIOZTBXMHVXUKU-JYNIAERNSA-N
XLogP2.60
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.68
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[(3S)-4-[5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate?
The IUPAC name of [3-[[(3S)-4-[5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate (CID 58788547) is [3-[[(3S)-4-[5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate.
What is the SMILES notation for [3-[[(3S)-4-[5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate?
The canonical SMILES for [3-[[(3S)-4-[5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate is C=CCNC(=O)C1N(C(=O)[C@@H](O)C(Cc2ccccc2)NC(=O)c2cccc(OC(C)=O)c2C)CSC1(C)C.
What is the InChIKey of [3-[[(3S)-4-[5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate?
The InChIKey is SIOZTBXMHVXUKU-JYNIAERNSA-N. The full InChI is InChI=1S/C29H35N3O6S/c1-6-15-30-27(36)25-29(4,5)39-17-32(25)28(37)24(34)22(16-20-11-8-7-9-12-20)31-26(35)21-13-10-14-23(18(21)2)38-19(3)33/h6-14,22,24-25,34H,1,15-17H2,2-5H3,(H,30,36)(H,31,35)/t22?,24-,25?/m0/s1.
What are the key properties of [3-[[(3S)-4-[5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate?
[3-[[(3S)-4-[5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate has a molecular weight of 553.68 g/mol, XLogP of 2.60, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(3S)-4-[5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate is sourced from PubChem (CID 58788547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).