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

C28H44N4O4S2 — CID 21352149

IUPACtert-butyl (4R)-4-[[(2R)-1-[2-(benzylamino)ethylamino]-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)NCCNCc1ccccc1
InChIInChI=1S/C28H44N4O4S2/c1-28(2,3)36-27(35)32-20-38-19-24(32)26(34)31-23(18-37-17-22-12-8-5-9-13-22)25(33)30-15-14-29-16-21-10-6-4-7-11-21/h4,6-7,10-11,22-24,29H,5,8-9,12-20H2,1-3H3,(H,30,33)(H,31,34)/t23-,24-/m0/s1
InChIKeyPNZZCQMJGBNHBM-ZEQRLZLVSA-N
MW564.82 g/mol
LogP4.00
Rot. Bonds12

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

tert-butyl (4R)-4-[[(2R)-1-[2-(benzylamino)ethylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate (PubChem CID 21352149) has the molecular formula C28H44N4O4S2 and a molecular weight of 564.82 g/mol. Its IUPAC name is tert-butyl (4R)-4-[[(2R)-1-[2-(benzylamino)ethylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[[(2R)-1-[2-(benzylamino)ethylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
PubChem CID21352149
Molecular FormulaC28H44N4O4S2
Molecular Weight564.82 g/mol
Exact Mass564.28
IUPAC Nametert-butyl (4R)-4-[[(2R)-1-[2-(benzylamino)ethylamino]-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)NCCNCc1ccccc1
InChIInChI=1S/C28H44N4O4S2/c1-28(2,3)36-27(35)32-20-38-19-24(32)26(34)31-23(18-37-17-22-12-8-5-9-13-22)25(33)30-15-14-29-16-21-10-6-4-7-11-21/h4,6-7,10-11,22-24,29H,5,8-9,12-20H2,1-3H3,(H,30,33)(H,31,34)/t23-,24-/m0/s1
InChIKeyPNZZCQMJGBNHBM-ZEQRLZLVSA-N
XLogP4.00
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.82
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (4R)-4-[[(2R)-1-[2-(benzylamino)ethylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate with MolForge

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Related Compounds

2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-({1-[({[(S)-(dimethylcarbamoyl)(phenyl)methyl]carbamoyl}methyl)carbamoyl]-1-oxopentan-2-yl}carbamoyl)-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate
CID 10463061
2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(8S)-8-({1-[({[(S)-(dimethylcarbamoyl)(phenyl)methyl]carbamoyl}methyl)carbamoyl]-1-oxopentan-2-yl}carbamoyl)-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate
CID 11535122
2-methylpropyl N-[(1S)-2-[(2S,4R)-4-(tert-butylsulfanyl)-2-({1-[({[(S)-(dimethylcarbamoyl)(phenyl)methyl]carbamoyl}methyl)carbamoyl]-1-oxopentan-2-yl}carbamoyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 11549564
{(S)-1-[(S)-1-(1-Benzylcarbamoyl-4-oxo-azetidin-2-ylsulfanylmethyl)-3-methyl-butylcarbamoyl]-2,2-dimethyl-propyl}-carbamic acid tert-butyl ester
CID 482280
tert-Butyl (4R)-4-((((1R)-2-((1-benzylpiperidin-4-yl)amino)-1-(((cyclohexylmethyl)thio)methyl)-2-oxoethyl)amino)carbonyl)-1,3-thiazolidine-3-carboxylate
CID 9873591
(4R)-N-Octadecyl-2-phenyl-4-thiazolidinecarboxamide
CID 11156218
(4R)-2-phenyl-N-tetradecyl-1,3-thiazolidine-4-carboxamide
CID 11316635
tert-butyl ((S)-1-(4-(((S)-1-((4-fluorobenzyl)amino)-1-oxopropan-2-yl)carbamoyl)piperidin-1-yl)-4-(methylthio)-1-oxobutan-2-yl)carbamate
CID 16399885
(R)-4-[(R)-1-Cyclohexylmethylsulfanylmethyl-2-oxo-2-(4-phenyl-piperazin-1-yl)-ethylcarbamoyl]-thiazolidine-3-carboxylic acid tert-butyl ester
CID 21076805
(R)-4-[(R)-2-(4-Benzylamino-piperidin-1-yl)-1-cyclohexylmethylsulfanylmethyl-2-oxo-ethylcarbamoyl]-thiazolidine-3-carboxylic acid tert-butyl ester
CID 21352112
(R)-4-[(R)-2-(4-Benzyl-piperazin-1-yl)-1-cyclohexylmethylsulfanylmethyl-2-oxo-ethylcarbamoyl]-thiazolidine-3-carboxylic acid tert-butyl ester
CID 21352113
(R)-4-[(R)-1-Cyclohexylmethylsulfanylmethyl-2-oxo-2-(4-phenylamino-piperidin-1-yl)-ethylcarbamoyl]-thiazolidine-3-carboxylic acid tert-butyl ester
CID 21352117

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[[(2R)-1-[2-(benzylamino)ethylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[[(2R)-1-[2-(benzylamino)ethylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate (CID 21352149) is tert-butyl (4R)-4-[[(2R)-1-[2-(benzylamino)ethylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[[(2R)-1-[2-(benzylamino)ethylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[[(2R)-1-[2-(benzylamino)ethylamino]-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)NCCNCc1ccccc1.
What is the InChIKey of tert-butyl (4R)-4-[[(2R)-1-[2-(benzylamino)ethylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?
The InChIKey is PNZZCQMJGBNHBM-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H44N4O4S2/c1-28(2,3)36-27(35)32-20-38-19-24(32)26(34)31-23(18-37-17-22-12-8-5-9-13-22)25(33)30-15-14-29-16-21-10-6-4-7-11-21/h4,6-7,10-11,22-24,29H,5,8-9,12-20H2,1-3H3,(H,30,33)(H,31,34)/t23-,24-/m0/s1.
What are the key properties of tert-butyl (4R)-4-[[(2R)-1-[2-(benzylamino)ethylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?
tert-butyl (4R)-4-[[(2R)-1-[2-(benzylamino)ethylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate has a molecular weight of 564.82 g/mol, XLogP of 4.00, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[[(2R)-1-[2-(benzylamino)ethylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 21352149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).