tert-butyl 3-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]thiomorpholine-4-carboxylate

C28H43N3O5S2 — CID 21076685

IUPACtert-butyl 3-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]thiomorpholine-4-carboxylate
SMILESCOc1ccc(CNC(=O)[C@H](CSCC2CCCCC2)NC(=O)C2CSCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H43N3O5S2/c1-28(2,3)36-27(34)31-14-15-37-19-24(31)26(33)30-23(18-38-17-21-8-6-5-7-9-21)25(32)29-16-20-10-12-22(35-4)13-11-20/h10-13,21,23-24H,5-9,14-19H2,1-4H3,(H,29,32)(H,30,33)/t23-,24?/m0/s1
InChIKeyFMYDLAXTQJXBQD-UXMRNZNESA-N
MW565.80 g/mol
LogP4.46
Rot. Bonds10

About tert-butyl 3-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]thiomorpholine-4-carboxylate

tert-butyl 3-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]thiomorpholine-4-carboxylate (PubChem CID 21076685) has the molecular formula C28H43N3O5S2 and a molecular weight of 565.80 g/mol. Its IUPAC name is tert-butyl 3-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]thiomorpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]thiomorpholine-4-carboxylate
PubChem CID21076685
Molecular FormulaC28H43N3O5S2
Molecular Weight565.80 g/mol
Exact Mass565.26
IUPAC Nametert-butyl 3-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]thiomorpholine-4-carboxylate
SMILESCOc1ccc(CNC(=O)[C@H](CSCC2CCCCC2)NC(=O)C2CSCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H43N3O5S2/c1-28(2,3)36-27(34)31-14-15-37-19-24(31)26(33)30-23(18-38-17-21-8-6-5-7-9-21)25(32)29-16-20-10-12-22(35-4)13-11-20/h10-13,21,23-24H,5-9,14-19H2,1-4H3,(H,29,32)(H,30,33)/t23-,24?/m0/s1
InChIKeyFMYDLAXTQJXBQD-UXMRNZNESA-N
XLogP4.46
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.80
LogP ≤ 54.46
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 (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
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
tert-butyl 4-[[3-(cyclohexylmethylsulfinyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-1-oxo-1,3-thiazolidine-3-carboxylate
CID 22397783
(2R)-3-(cyclohexylmethylsulfanyl)-N-[(4-methoxyphenyl)methyl]-2-(1,3-thiazinan-4-ylmethylamino)propanamide
CID 58783517
(E)-but-2-enedioic acid;tert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 21352138
(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
N-[3-(cyclohexylmethylsulfanyl)-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide
CID 18173297
tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[3-(N-methylanilino)anilino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 59123903
tert-butyl (4R)-4-[[(2R)-4-cyclohexyl-1-[(4-phenylmethoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 87825174
tert-butyl N-[(2R)-1-[(4-methoxyphenyl)methylamino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate
CID 54207675
(3R)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]thiolane-3-carboxamide
CID 87824143

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]thiomorpholine-4-carboxylate?
The IUPAC name of tert-butyl 3-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]thiomorpholine-4-carboxylate (CID 21076685) is tert-butyl 3-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]thiomorpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]thiomorpholine-4-carboxylate?
The canonical SMILES for tert-butyl 3-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]thiomorpholine-4-carboxylate is COc1ccc(CNC(=O)[C@H](CSCC2CCCCC2)NC(=O)C2CSCCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 3-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]thiomorpholine-4-carboxylate?
The InChIKey is FMYDLAXTQJXBQD-UXMRNZNESA-N. The full InChI is InChI=1S/C28H43N3O5S2/c1-28(2,3)36-27(34)31-14-15-37-19-24(31)26(33)30-23(18-38-17-21-8-6-5-7-9-21)25(32)29-16-20-10-12-22(35-4)13-11-20/h10-13,21,23-24H,5-9,14-19H2,1-4H3,(H,29,32)(H,30,33)/t23-,24?/m0/s1.
What are the key properties of tert-butyl 3-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]thiomorpholine-4-carboxylate?
tert-butyl 3-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]thiomorpholine-4-carboxylate has a molecular weight of 565.80 g/mol, XLogP of 4.46, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]thiomorpholine-4-carboxylate is sourced from PubChem (CID 21076685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).