3-ethoxypropyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate

C30H41N3O6S — CID 58682315

IUPAC3-ethoxypropyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
SMILESCCOCCCOC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1ccccc1C
InChIInChI=1S/C30H41N3O6S/c1-5-38-16-11-17-39-29(37)32-24(18-22-13-7-6-8-14-22)25(34)28(36)33-20-40-30(3,4)26(33)27(35)31-19-23-15-10-9-12-21(23)2/h6-10,12-15,24-26,34H,5,11,16-20H2,1-4H3,(H,31,35)(H,32,37)/t24-,25-,26+/m0/s1
InChIKeyIOLVINAZKBVOFG-KKUQBAQOSA-N
MW571.74 g/mol
LogP3.42
Rot. Bonds13

About 3-ethoxypropyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate

3-ethoxypropyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate (PubChem CID 58682315) has the molecular formula C30H41N3O6S and a molecular weight of 571.74 g/mol. Its IUPAC name is 3-ethoxypropyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Name3-ethoxypropyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
PubChem CID58682315
Molecular FormulaC30H41N3O6S
Molecular Weight571.74 g/mol
Exact Mass571.27
IUPAC Name3-ethoxypropyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
SMILESCCOCCCOC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1ccccc1C
InChIInChI=1S/C30H41N3O6S/c1-5-38-16-11-17-39-29(37)32-24(18-22-13-7-6-8-14-22)25(34)28(36)33-20-40-30(3,4)26(33)27(35)31-19-23-15-10-9-12-21(23)2/h6-10,12-15,24-26,34H,5,11,16-20H2,1-4H3,(H,31,35)(H,32,37)/t24-,25-,26+/m0/s1
InChIKeyIOLVINAZKBVOFG-KKUQBAQOSA-N
XLogP3.42
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.74
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-ethoxypropyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxypropyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate?
The IUPAC name of 3-ethoxypropyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate (CID 58682315) is 3-ethoxypropyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for 3-ethoxypropyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for 3-ethoxypropyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate is CCOCCCOC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1ccccc1C.
What is the InChIKey of 3-ethoxypropyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate?
The InChIKey is IOLVINAZKBVOFG-KKUQBAQOSA-N. The full InChI is InChI=1S/C30H41N3O6S/c1-5-38-16-11-17-39-29(37)32-24(18-22-13-7-6-8-14-22)25(34)28(36)33-20-40-30(3,4)26(33)27(35)31-19-23-15-10-9-12-21(23)2/h6-10,12-15,24-26,34H,5,11,16-20H2,1-4H3,(H,31,35)(H,32,37)/t24-,25-,26+/m0/s1.
What are the key properties of 3-ethoxypropyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate?
3-ethoxypropyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate has a molecular weight of 571.74 g/mol, XLogP of 3.42, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxypropyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 58682315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).