tert-butyl 4-[[3-(cyclohexylmethylsulfinyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-1-oxo-1,3-thiazolidine-3-carboxylate

C27H41N3O7S2 — CID 22397783

IUPACtert-butyl 4-[[3-(cyclohexylmethylsulfinyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-1-oxo-1,3-thiazolidine-3-carboxylate
SMILESCOc1ccc(CNC(=O)C(CS(=O)CC2CCCCC2)NC(=O)C2CS(=O)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H41N3O7S2/c1-27(2,3)37-26(33)30-18-39(35)17-23(30)25(32)29-22(16-38(34)15-20-8-6-5-7-9-20)24(31)28-14-19-10-12-21(36-4)13-11-19/h10-13,20,22-23H,5-9,14-18H2,1-4H3,(H,28,31)(H,29,32)
InChIKeyIRIOPFFESFXUEN-UHFFFAOYSA-N
MW583.77 g/mol
LogP2.45
Rot. Bonds10

About tert-butyl 4-[[3-(cyclohexylmethylsulfinyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-1-oxo-1,3-thiazolidine-3-carboxylate

tert-butyl 4-[[3-(cyclohexylmethylsulfinyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-1-oxo-1,3-thiazolidine-3-carboxylate (PubChem CID 22397783) has the molecular formula C27H41N3O7S2 and a molecular weight of 583.77 g/mol. Its IUPAC name is tert-butyl 4-[[3-(cyclohexylmethylsulfinyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-1-oxo-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-(cyclohexylmethylsulfinyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-1-oxo-1,3-thiazolidine-3-carboxylate
PubChem CID22397783
Molecular FormulaC27H41N3O7S2
Molecular Weight583.77 g/mol
Exact Mass583.24
IUPAC Nametert-butyl 4-[[3-(cyclohexylmethylsulfinyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-1-oxo-1,3-thiazolidine-3-carboxylate
SMILESCOc1ccc(CNC(=O)C(CS(=O)CC2CCCCC2)NC(=O)C2CS(=O)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H41N3O7S2/c1-27(2,3)37-26(33)30-18-39(35)17-23(30)25(32)29-22(16-38(34)15-20-8-6-5-7-9-20)24(31)28-14-19-10-12-21(36-4)13-11-19/h10-13,20,22-23H,5-9,14-18H2,1-4H3,(H,28,31)(H,29,32)
InChIKeyIRIOPFFESFXUEN-UHFFFAOYSA-N
XLogP2.45
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.77
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 54205240
tert-butyl 3-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]thiomorpholine-4-carboxylate
CID 21076685
tert-butyl (2R)-2-amino-2-(cyclohexylmethylsulfinylmethyl)-3-[(4-methoxyphenyl)methylamino]-3-oxopropanoate
CID 69414052
tert-butyl (4R)-4-[[(2R)-4-cyclohexyl-1-[(4-phenylmethoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 87825174
(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 3-[(4-methoxyphenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 4904980
4-amino-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]cyclohexane-1-carboxamide
CID 87824026
tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[2-(4-methoxyphenyl)-1-piperidin-4-ylethyl]amino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 21352156
(3R)-3-amino-4-cyclohexyl-2-hydroxy-N-[(4-methoxyphenyl)methyl]butanamide
CID 15516889
tert-butyl N-[(2R)-1-[(4-methoxyphenyl)methylamino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate
CID 54207675
(2R)-2-[amino(cyclohexylmethoxy)methyl]-3-cyclohexyl-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide
CID 87823722
tert-butyl (2R)-2-[(4-methoxycarbonylphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 98990393

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(cyclohexylmethylsulfinyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-1-oxo-1,3-thiazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-[[3-(cyclohexylmethylsulfinyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-1-oxo-1,3-thiazolidine-3-carboxylate (CID 22397783) is tert-butyl 4-[[3-(cyclohexylmethylsulfinyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-1-oxo-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-(cyclohexylmethylsulfinyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-1-oxo-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-(cyclohexylmethylsulfinyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-1-oxo-1,3-thiazolidine-3-carboxylate is COc1ccc(CNC(=O)C(CS(=O)CC2CCCCC2)NC(=O)C2CS(=O)CN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-[[3-(cyclohexylmethylsulfinyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-1-oxo-1,3-thiazolidine-3-carboxylate?
The InChIKey is IRIOPFFESFXUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O7S2/c1-27(2,3)37-26(33)30-18-39(35)17-23(30)25(32)29-22(16-38(34)15-20-8-6-5-7-9-20)24(31)28-14-19-10-12-21(36-4)13-11-19/h10-13,20,22-23H,5-9,14-18H2,1-4H3,(H,28,31)(H,29,32).
What are the key properties of tert-butyl 4-[[3-(cyclohexylmethylsulfinyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-1-oxo-1,3-thiazolidine-3-carboxylate?
tert-butyl 4-[[3-(cyclohexylmethylsulfinyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-1-oxo-1,3-thiazolidine-3-carboxylate has a molecular weight of 583.77 g/mol, XLogP of 2.45, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-(cyclohexylmethylsulfinyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-1-oxo-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 22397783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).