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

C30H46N4O4S2 — CID 21352113

IUPACtert-butyl (4R)-4-[[(2R)-1-(4-benzylpiperazin-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)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H46N4O4S2/c1-30(2,3)38-29(37)34-22-40-21-26(34)27(35)31-25(20-39-19-24-12-8-5-9-13-24)28(36)33-16-14-32(15-17-33)18-23-10-6-4-7-11-23/h4,6-7,10-11,24-26H,5,8-9,12-22H2,1-3H3,(H,31,35)/t25-,26-/m0/s1
InChIKeyHECCHSXNGDXQJD-UIOOFZCWSA-N
MW590.86 g/mol
LogP4.44
Rot. Bonds9

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

tert-butyl (4R)-4-[[(2R)-1-(4-benzylpiperazin-1-yl)-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate (PubChem CID 21352113) 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-benzylpiperazin-1-yl)-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[[(2R)-1-(4-benzylpiperazin-1-yl)-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
PubChem CID21352113
Molecular FormulaC30H46N4O4S2
Molecular Weight590.86 g/mol
Exact Mass590.30
IUPAC Nametert-butyl (4R)-4-[[(2R)-1-(4-benzylpiperazin-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)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H46N4O4S2/c1-30(2,3)38-29(37)34-22-40-21-26(34)27(35)31-25(20-39-19-24-12-8-5-9-13-24)28(36)33-16-14-32(15-17-33)18-23-10-6-4-7-11-23/h4,6-7,10-11,24-26H,5,8-9,12-22H2,1-3H3,(H,31,35)/t25-,26-/m0/s1
InChIKeyHECCHSXNGDXQJD-UIOOFZCWSA-N
XLogP4.44
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.86
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (4R)-4-[[(2R)-1-(4-benzylpiperazin-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-benzylpiperazin-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-benzylpiperazin-1-yl)-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate (CID 21352113) is tert-butyl (4R)-4-[[(2R)-1-(4-benzylpiperazin-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-benzylpiperazin-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-benzylpiperazin-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)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of tert-butyl (4R)-4-[[(2R)-1-(4-benzylpiperazin-1-yl)-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?
The InChIKey is HECCHSXNGDXQJD-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H46N4O4S2/c1-30(2,3)38-29(37)34-22-40-21-26(34)27(35)31-25(20-39-19-24-12-8-5-9-13-24)28(36)33-16-14-32(15-17-33)18-23-10-6-4-7-11-23/h4,6-7,10-11,24-26H,5,8-9,12-22H2,1-3H3,(H,31,35)/t25-,26-/m0/s1.
What are the key properties of tert-butyl (4R)-4-[[(2R)-1-(4-benzylpiperazin-1-yl)-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?
tert-butyl (4R)-4-[[(2R)-1-(4-benzylpiperazin-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 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[[(2R)-1-(4-benzylpiperazin-1-yl)-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 21352113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).