tert-butyl (4R)-4-[[(2R)-1-(4-anilinopiperidin-1-yl)-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate

C30H46N4O4S2 — CID 21352117

IUPACtert-butyl (4R)-4-[[(2R)-1-(4-anilinopiperidin-1-yl)-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCC1CCCCC1)C(=O)N1CCC(Nc2ccccc2)CC1
InChIInChI=1S/C30H46N4O4S2/c1-30(2,3)38-29(37)34-21-40-20-26(34)27(35)32-25(19-39-18-22-10-6-4-7-11-22)28(36)33-16-14-24(15-17-33)31-23-12-8-5-9-13-23/h5,8-9,12-13,22,24-26,31H,4,6-7,10-11,14-21H2,1-3H3,(H,32,35)/t25-,26-/m0/s1
InChIKeyOUNSEIIISGAVKT-UIOOFZCWSA-N
MW590.86 g/mol
LogP5.20
Rot. Bonds9

About tert-butyl (4R)-4-[[(2R)-1-(4-anilinopiperidin-1-yl)-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate

tert-butyl (4R)-4-[[(2R)-1-(4-anilinopiperidin-1-yl)-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate (PubChem CID 21352117) has the molecular formula C30H46N4O4S2 and a molecular weight of 590.86 g/mol. Its IUPAC name is tert-butyl (4R)-4-[[(2R)-1-(4-anilinopiperidin-1-yl)-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[[(2R)-1-(4-anilinopiperidin-1-yl)-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
PubChem CID21352117
Molecular FormulaC30H46N4O4S2
Molecular Weight590.86 g/mol
Exact Mass590.30
IUPAC Nametert-butyl (4R)-4-[[(2R)-1-(4-anilinopiperidin-1-yl)-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCC1CCCCC1)C(=O)N1CCC(Nc2ccccc2)CC1
InChIInChI=1S/C30H46N4O4S2/c1-30(2,3)38-29(37)34-21-40-20-26(34)27(35)32-25(19-39-18-22-10-6-4-7-11-22)28(36)33-16-14-24(15-17-33)31-23-12-8-5-9-13-23/h5,8-9,12-13,22,24-26,31H,4,6-7,10-11,14-21H2,1-3H3,(H,32,35)/t25-,26-/m0/s1
InChIKeyOUNSEIIISGAVKT-UIOOFZCWSA-N
XLogP5.20
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.86
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (4R)-4-[[(2R)-1-(4-anilinopiperidin-1-yl)-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[[(2R)-1-(4-anilinopiperidin-1-yl)-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[[(2R)-1-(4-anilinopiperidin-1-yl)-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate (CID 21352117) is tert-butyl (4R)-4-[[(2R)-1-(4-anilinopiperidin-1-yl)-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[[(2R)-1-(4-anilinopiperidin-1-yl)-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[[(2R)-1-(4-anilinopiperidin-1-yl)-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCC1CCCCC1)C(=O)N1CCC(Nc2ccccc2)CC1.
What is the InChIKey of tert-butyl (4R)-4-[[(2R)-1-(4-anilinopiperidin-1-yl)-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?
The InChIKey is OUNSEIIISGAVKT-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H46N4O4S2/c1-30(2,3)38-29(37)34-21-40-20-26(34)27(35)32-25(19-39-18-22-10-6-4-7-11-22)28(36)33-16-14-24(15-17-33)31-23-12-8-5-9-13-23/h5,8-9,12-13,22,24-26,31H,4,6-7,10-11,14-21H2,1-3H3,(H,32,35)/t25-,26-/m0/s1.
What are the key properties of tert-butyl (4R)-4-[[(2R)-1-(4-anilinopiperidin-1-yl)-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?
tert-butyl (4R)-4-[[(2R)-1-(4-anilinopiperidin-1-yl)-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate has a molecular weight of 590.86 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[[(2R)-1-(4-anilinopiperidin-1-yl)-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 21352117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).