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

About 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

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 (PubChem CID 142195160) has the molecular formula C31H36N4O5S and a molecular weight of 576.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	142195160
Molecular Formula	C31H36N4O5S
Molecular Weight	576.72 g/mol
Exact Mass	576.24
IUPAC Name	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
SMILES	Cc1c(O)cccc1C(=O)NC(Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NN(C)c1ccccc1
InChI	InChI=1S/C31H36N4O5S/c1-20-23(16-11-17-25(20)36)28(38)32-24(18-21-12-7-5-8-13-21)26(37)30(40)35-19-41-31(2,3)27(35)29(39)33-34(4)22-14-9-6-10-15-22/h5-17,24,26-27,36-37H,18-19H2,1-4H3,(H,32,38)(H,33,39)/t24?,26-,27+/m0/s1
InChIKey	ZIBBROPWTQSXCB-CUBVPSHMSA-N
XLogP	3.25
TPSA	122.21 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.72
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1c(O)cccc1C(=O)NC(Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NN(C)c1ccccc1.

What is the InChIKey of 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?

The InChIKey is ZIBBROPWTQSXCB-CUBVPSHMSA-N. The full InChI is InChI=1S/C31H36N4O5S/c1-20-23(16-11-17-25(20)36)28(38)32-24(18-21-12-7-5-8-13-21)26(37)30(40)35-19-41-31(2,3)27(35)29(39)33-34(4)22-14-9-6-10-15-22/h5-17,24,26-27,36-37H,18-19H2,1-4H3,(H,32,38)(H,33,39)/t24?,26-,27+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 576.72 g/mol, XLogP of 3.25, 9 rotatable bonds, 4 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-[(N-methylanilino)carbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide is sourced from PubChem (CID 142195160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).