benzyl N-[(2S)-3-methyl-1-oxo-1-[(4R)-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3-thiazolidin-3-yl]butan-2-yl]carbamate

C27H33N3O4S — CID 59415581

IUPACbenzyl N-[(2S)-3-methyl-1-oxo-1-[(4R)-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3-thiazolidin-3-yl]butan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CSC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C27H33N3O4S/c1-18(2)24(29-27(33)34-15-19-9-4-3-5-10-19)26(32)30-17-35-16-23(30)25(31)28-22-14-8-12-20-11-6-7-13-21(20)22/h3-7,9-11,13,18,22-24H,8,12,14-17H2,1-2H3,(H,28,31)(H,29,33)/t22-,23+,24+/m1/s1
InChIKeyGCFGMBYPPHWDOC-SGNDLWITSA-N
MW495.65 g/mol
LogP4.03
Rot. Bonds7

About benzyl N-[(2S)-3-methyl-1-oxo-1-[(4R)-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3-thiazolidin-3-yl]butan-2-yl]carbamate

benzyl N-[(2S)-3-methyl-1-oxo-1-[(4R)-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3-thiazolidin-3-yl]butan-2-yl]carbamate (PubChem CID 59415581) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is benzyl N-[(2S)-3-methyl-1-oxo-1-[(4R)-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3-thiazolidin-3-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-methyl-1-oxo-1-[(4R)-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3-thiazolidin-3-yl]butan-2-yl]carbamate
PubChem CID59415581
Molecular FormulaC27H33N3O4S
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC Namebenzyl N-[(2S)-3-methyl-1-oxo-1-[(4R)-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3-thiazolidin-3-yl]butan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CSC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C27H33N3O4S/c1-18(2)24(29-27(33)34-15-19-9-4-3-5-10-19)26(32)30-17-35-16-23(30)25(31)28-22-14-8-12-20-11-6-7-13-21(20)22/h3-7,9-11,13,18,22-24H,8,12,14-17H2,1-2H3,(H,28,31)(H,29,33)/t22-,23+,24+/m1/s1
InChIKeyGCFGMBYPPHWDOC-SGNDLWITSA-N
XLogP4.03
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl N-[(2S)-3-methyl-1-oxo-1-[(4R)-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3-thiazolidin-3-yl]butan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2S)-5-amino-1-[(2S,4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate
CID 70927247
benzyl (2S,4S)-4-hydroxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 59415505
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3-dihydroisoindol-2-yl]butan-2-yl]carbamate
CID 59415601
(4R)-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 62316205
benzyl (3S)-3-benzyl-4-[[(4R)-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate
CID 139827687
9H-fluoren-9-ylmethyl N-[5-[2-(methylamino)propanoylamino]-6-oxo-6-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]hexyl]carbamate;2,2,2-trifluoroacetic acid
CID 68763776
(4S)-3-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazolidine-4-carboxamide
CID 11502879
(2S)-1-[(2S)-3-methyl-2-(2-methylpropanoylamino)butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide
CID 173139030
(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(2-methylpropyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide
CID 70975380
benzyl N-[(2R)-1-[2-[(1R)-1-hydroxy-2-methylpropyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67947010
2-amino-N-[1-(2,4-dimethylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]acetamide;N-(1,2,3,4-tetrahydronaphthalen-1-yl)formamide
CID 143537765
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848150

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-methyl-1-oxo-1-[(4R)-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3-thiazolidin-3-yl]butan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-methyl-1-oxo-1-[(4R)-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3-thiazolidin-3-yl]butan-2-yl]carbamate (CID 59415581) is benzyl N-[(2S)-3-methyl-1-oxo-1-[(4R)-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3-thiazolidin-3-yl]butan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-methyl-1-oxo-1-[(4R)-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3-thiazolidin-3-yl]butan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-methyl-1-oxo-1-[(4R)-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3-thiazolidin-3-yl]butan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CSC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21.
What is the InChIKey of benzyl N-[(2S)-3-methyl-1-oxo-1-[(4R)-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3-thiazolidin-3-yl]butan-2-yl]carbamate?
The InChIKey is GCFGMBYPPHWDOC-SGNDLWITSA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-18(2)24(29-27(33)34-15-19-9-4-3-5-10-19)26(32)30-17-35-16-23(30)25(31)28-22-14-8-12-20-11-6-7-13-21(20)22/h3-7,9-11,13,18,22-24H,8,12,14-17H2,1-2H3,(H,28,31)(H,29,33)/t22-,23+,24+/m1/s1.
What are the key properties of benzyl N-[(2S)-3-methyl-1-oxo-1-[(4R)-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3-thiazolidin-3-yl]butan-2-yl]carbamate?
benzyl N-[(2S)-3-methyl-1-oxo-1-[(4R)-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3-thiazolidin-3-yl]butan-2-yl]carbamate has a molecular weight of 495.65 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-methyl-1-oxo-1-[(4R)-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3-thiazolidin-3-yl]butan-2-yl]carbamate is sourced from PubChem (CID 59415581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).