tert-butyl (4R)-4-[[(2R)-4-cyclohexyl-1-[(4-phenylmethoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate

C33H45N3O4S2 — CID 87825174

IUPACtert-butyl (4R)-4-[[(2R)-4-cyclohexyl-1-[(4-phenylmethoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CSC[C@H]1C(=O)N[C@H](CCC1CCCCC1)C(=S)NCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C33H45N3O4S2/c1-33(2,3)40-32(38)36-23-42-22-29(36)30(37)35-28(19-16-24-10-6-4-7-11-24)31(41)34-20-25-14-17-27(18-15-25)39-21-26-12-8-5-9-13-26/h5,8-9,12-15,17-18,24,28-29H,4,6-7,10-11,16,19-23H2,1-3H3,(H,34,41)(H,35,37)/t28-,29+/m1/s1
InChIKeyHRIJGHQVMDCVIR-WDYNHAJCSA-N
MW611.87 g/mol
LogP6.84
Rot. Bonds11

About tert-butyl (4R)-4-[[(2R)-4-cyclohexyl-1-[(4-phenylmethoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate

tert-butyl (4R)-4-[[(2R)-4-cyclohexyl-1-[(4-phenylmethoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate (PubChem CID 87825174) has the molecular formula C33H45N3O4S2 and a molecular weight of 611.87 g/mol. Its IUPAC name is tert-butyl (4R)-4-[[(2R)-4-cyclohexyl-1-[(4-phenylmethoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[[(2R)-4-cyclohexyl-1-[(4-phenylmethoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
PubChem CID87825174
Molecular FormulaC33H45N3O4S2
Molecular Weight611.87 g/mol
Exact Mass611.29
IUPAC Nametert-butyl (4R)-4-[[(2R)-4-cyclohexyl-1-[(4-phenylmethoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CSC[C@H]1C(=O)N[C@H](CCC1CCCCC1)C(=S)NCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C33H45N3O4S2/c1-33(2,3)40-32(38)36-23-42-22-29(36)30(37)35-28(19-16-24-10-6-4-7-11-24)31(41)34-20-25-14-17-27(18-15-25)39-21-26-12-8-5-9-13-26/h5,8-9,12-15,17-18,24,28-29H,4,6-7,10-11,16,19-23H2,1-3H3,(H,34,41)(H,35,37)/t28-,29+/m1/s1
InChIKeyHRIJGHQVMDCVIR-WDYNHAJCSA-N
XLogP6.84
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.87
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4R)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-3-(2-hydroxy-2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide
CID 87737025
tert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate;hydrobromide
CID 87782466
propan-2-yl (4R)-4-[[(2R)-1-[2-(benzylamino)ethylamino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 87781457
tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 54205240
2-methylpropyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 87781090
(4R)-3-benzoyl-N-[(4-phenylmethoxyphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 55938881
tert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate;hydrochloride
CID 69317692
(3R)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]thiolane-3-carboxamide
CID 87824143
(4R)-N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]-3-(3-hydroxy-3-methylbutanoyl)-1,3-thiazolidine-4-carboxamide
CID 87736810
tert-butyl 3-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]thiomorpholine-4-carboxylate
CID 21076685
tert-butyl (2S)-2-[[(2S)-3-(4-but-3-enoxyphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 167346789
tert-butyl (4R)-4-[[1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexylsulfanyl-1-oxobutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 59084274

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[[(2R)-4-cyclohexyl-1-[(4-phenylmethoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[[(2R)-4-cyclohexyl-1-[(4-phenylmethoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate (CID 87825174) is tert-butyl (4R)-4-[[(2R)-4-cyclohexyl-1-[(4-phenylmethoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[[(2R)-4-cyclohexyl-1-[(4-phenylmethoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[[(2R)-4-cyclohexyl-1-[(4-phenylmethoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1CSC[C@H]1C(=O)N[C@H](CCC1CCCCC1)C(=S)NCc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of tert-butyl (4R)-4-[[(2R)-4-cyclohexyl-1-[(4-phenylmethoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?
The InChIKey is HRIJGHQVMDCVIR-WDYNHAJCSA-N. The full InChI is InChI=1S/C33H45N3O4S2/c1-33(2,3)40-32(38)36-23-42-22-29(36)30(37)35-28(19-16-24-10-6-4-7-11-24)31(41)34-20-25-14-17-27(18-15-25)39-21-26-12-8-5-9-13-26/h5,8-9,12-15,17-18,24,28-29H,4,6-7,10-11,16,19-23H2,1-3H3,(H,34,41)(H,35,37)/t28-,29+/m1/s1.
What are the key properties of tert-butyl (4R)-4-[[(2R)-4-cyclohexyl-1-[(4-phenylmethoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?
tert-butyl (4R)-4-[[(2R)-4-cyclohexyl-1-[(4-phenylmethoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate has a molecular weight of 611.87 g/mol, XLogP of 6.84, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[[(2R)-4-cyclohexyl-1-[(4-phenylmethoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 87825174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).