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

C27H41N3O5S2 — CID 54205240

IUPACtert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
SMILESCOc1ccc(CNC(=O)[C@H](CSCC2CCCCC2)NC(=O)[C@@H]2CSCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H41N3O5S2/c1-27(2,3)35-26(33)30-18-37-17-23(30)25(32)29-22(16-36-15-20-8-6-5-7-9-20)24(31)28-14-19-10-12-21(34-4)13-11-19/h10-13,20,22-23H,5-9,14-18H2,1-4H3,(H,28,31)(H,29,32)/t22-,23-/m0/s1
InChIKeyPSAXMHPFYJUYIJ-GOTSBHOMSA-N
MW551.78 g/mol
LogP4.42
Rot. Bonds10

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

tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate (PubChem CID 54205240) has the molecular formula C27H41N3O5S2 and a molecular weight of 551.78 g/mol. Its IUPAC name is tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
PubChem CID54205240
Molecular FormulaC27H41N3O5S2
Molecular Weight551.78 g/mol
Exact Mass551.25
IUPAC Nametert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
SMILESCOc1ccc(CNC(=O)[C@H](CSCC2CCCCC2)NC(=O)[C@@H]2CSCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H41N3O5S2/c1-27(2,3)35-26(33)30-18-37-17-23(30)25(32)29-22(16-36-15-20-8-6-5-7-9-20)24(31)28-14-19-10-12-21(34-4)13-11-19/h10-13,20,22-23H,5-9,14-18H2,1-4H3,(H,28,31)(H,29,32)/t22-,23-/m0/s1
InChIKeyPSAXMHPFYJUYIJ-GOTSBHOMSA-N
XLogP4.42
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.78
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxyphenyl)methylamino]-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)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate (CID 54205240) is tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate is COc1ccc(CNC(=O)[C@H](CSCC2CCCCC2)NC(=O)[C@@H]2CSCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?
The InChIKey is PSAXMHPFYJUYIJ-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H41N3O5S2/c1-27(2,3)35-26(33)30-18-37-17-23(30)25(32)29-22(16-36-15-20-8-6-5-7-9-20)24(31)28-14-19-10-12-21(34-4)13-11-19/h10-13,20,22-23H,5-9,14-18H2,1-4H3,(H,28,31)(H,29,32)/t22-,23-/m0/s1.
What are the key properties of tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?
tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate has a molecular weight of 551.78 g/mol, XLogP of 4.42, 10 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)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 54205240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).