N-[(3S)-4-[(4R)-5,5-dimethyl-4-[methyl(prop-2-enyl)carbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,3-dihydro-1,2-oxazole-5-carboxamide

C24H32N4O5S — CID 163964927

IUPACN-[(3S)-4-[(4R)-5,5-dimethyl-4-[methyl(prop-2-enyl)carbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,3-dihydro-1,2-oxazole-5-carboxamide
SMILESC=CCN(C)C(=O)[C@H]1N(C(=O)[C@@H](O)C(Cc2ccccc2)NC(=O)C2=CCNO2)CSC1(C)C
InChIInChI=1S/C24H32N4O5S/c1-5-13-27(4)23(32)20-24(2,3)34-15-28(20)22(31)19(29)17(14-16-9-7-6-8-10-16)26-21(30)18-11-12-25-33-18/h5-11,17,19-20,25,29H,1,12-15H2,2-4H3,(H,26,30)/t17?,19-,20+/m0/s1
InChIKeySKVWGVJCCDKJOQ-ZYJPSCNZSA-N
MW488.61 g/mol
LogP0.82
Rot. Bonds9

About N-[(3S)-4-[(4R)-5,5-dimethyl-4-[methyl(prop-2-enyl)carbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,3-dihydro-1,2-oxazole-5-carboxamide

N-[(3S)-4-[(4R)-5,5-dimethyl-4-[methyl(prop-2-enyl)carbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,3-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 163964927) has the molecular formula C24H32N4O5S and a molecular weight of 488.61 g/mol. Its IUPAC name is N-[(3S)-4-[(4R)-5,5-dimethyl-4-[methyl(prop-2-enyl)carbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,3-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S)-4-[(4R)-5,5-dimethyl-4-[methyl(prop-2-enyl)carbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,3-dihydro-1,2-oxazole-5-carboxamide
PubChem CID163964927
Molecular FormulaC24H32N4O5S
Molecular Weight488.61 g/mol
Exact Mass488.21
IUPAC NameN-[(3S)-4-[(4R)-5,5-dimethyl-4-[methyl(prop-2-enyl)carbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,3-dihydro-1,2-oxazole-5-carboxamide
SMILESC=CCN(C)C(=O)[C@H]1N(C(=O)[C@@H](O)C(Cc2ccccc2)NC(=O)C2=CCNO2)CSC1(C)C
InChIInChI=1S/C24H32N4O5S/c1-5-13-27(4)23(32)20-24(2,3)34-15-28(20)22(31)19(29)17(14-16-9-7-6-8-10-16)26-21(30)18-11-12-25-33-18/h5-11,17,19-20,25,29H,1,12-15H2,2-4H3,(H,26,30)/t17?,19-,20+/m0/s1
InChIKeySKVWGVJCCDKJOQ-ZYJPSCNZSA-N
XLogP0.82
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-[2-hydroxy-3-[(2-methylpyridine-3-carbonyl)amino]-4-phenylbutanoyl]-N,5,5-trimethyl-1,3-thiazolidine-4-carboxamide
CID 22311433
(4S)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(pyridine-2-carbonylamino)butanoyl]-5,5-dimethyl-N-prop-2-enyl-1,3-thiazolidine-4-carboxamide
CID 10277634
N-benzyl-3-[3-(benzylcarbamoylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 21043034
(4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(thiophene-3-carbonylamino)butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 23396334
3-[(2S,3S)-2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 69423152
[3-[[(2S,3S)-4-[(4R)-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 58788560
prop-2-enyl 3-[3-[(3-acetyloxy-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate
CID 23396467
[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
3-[(2S,3S)-2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 69423868
3-[3-[(2-chlorobenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 10370999
N-[(3S)-4-[(4R)-5,5-dimethyl-4-[(N-methylanilino)carbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide
CID 142195160
N-cyclopropyl-3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 21043049

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4-[(4R)-5,5-dimethyl-4-[methyl(prop-2-enyl)carbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,3-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[(3S)-4-[(4R)-5,5-dimethyl-4-[methyl(prop-2-enyl)carbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,3-dihydro-1,2-oxazole-5-carboxamide (CID 163964927) is N-[(3S)-4-[(4R)-5,5-dimethyl-4-[methyl(prop-2-enyl)carbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,3-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[(3S)-4-[(4R)-5,5-dimethyl-4-[methyl(prop-2-enyl)carbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,3-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[(3S)-4-[(4R)-5,5-dimethyl-4-[methyl(prop-2-enyl)carbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,3-dihydro-1,2-oxazole-5-carboxamide is C=CCN(C)C(=O)[C@H]1N(C(=O)[C@@H](O)C(Cc2ccccc2)NC(=O)C2=CCNO2)CSC1(C)C.
What is the InChIKey of N-[(3S)-4-[(4R)-5,5-dimethyl-4-[methyl(prop-2-enyl)carbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,3-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is SKVWGVJCCDKJOQ-ZYJPSCNZSA-N. The full InChI is InChI=1S/C24H32N4O5S/c1-5-13-27(4)23(32)20-24(2,3)34-15-28(20)22(31)19(29)17(14-16-9-7-6-8-10-16)26-21(30)18-11-12-25-33-18/h5-11,17,19-20,25,29H,1,12-15H2,2-4H3,(H,26,30)/t17?,19-,20+/m0/s1.
What are the key properties of N-[(3S)-4-[(4R)-5,5-dimethyl-4-[methyl(prop-2-enyl)carbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,3-dihydro-1,2-oxazole-5-carboxamide?
N-[(3S)-4-[(4R)-5,5-dimethyl-4-[methyl(prop-2-enyl)carbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,3-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 488.61 g/mol, XLogP of 0.82, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4-[(4R)-5,5-dimethyl-4-[methyl(prop-2-enyl)carbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,3-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 163964927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).