tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate

C23H36N4O5S — CID 155566656

IUPACtert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)c1nccs1
InChIInChI=1S/C23H36N4O5S/c1-7-9-15(18(28)20-24-11-13-33-20)25-19(29)16-10-8-12-27(16)21(30)17(14(2)3)26-22(31)32-23(4,5)6/h11,13-17H,7-10,12H2,1-6H3,(H,25,29)(H,26,31)/t15?,16-,17-/m0/s1
InChIKeyJGZZOCRFZGUAKS-BSOSBYQFSA-N
MW480.63 g/mol
LogP3.15
Rot. Bonds9

About tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate

tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 155566656) has the molecular formula C23H36N4O5S and a molecular weight of 480.63 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
PubChem CID155566656
Molecular FormulaC23H36N4O5S
Molecular Weight480.63 g/mol
Exact Mass480.24
IUPAC Nametert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)c1nccs1
InChIInChI=1S/C23H36N4O5S/c1-7-9-15(18(28)20-24-11-13-33-20)25-19(29)16-10-8-12-27(16)21(30)17(14(2)3)26-22(31)32-23(4,5)6/h11,13-17H,7-10,12H2,1-6H3,(H,25,29)(H,26,31)/t15?,16-,17-/m0/s1
InChIKeyJGZZOCRFZGUAKS-BSOSBYQFSA-N
XLogP3.15
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2R)-1-[(2S)-2-[[(2R,3R)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7289321
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 73355884
tert-butyl N-[(2S)-1-[(2S)-2-[1-bis(4-methoxyphenoxy)phosphorylbutylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 121266477
tert-butyl N-[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101499667
tert-butyl N-[(2R)-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamate
CID 165471034
tert-butyl N-[1-[2-[1-bis(4-methylsulfanylphenoxy)phosphorylbutylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 72678885
tert-butyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7031930
propan-2-yl N-[(2S)-1-[(2S)-2-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 511063
tert-butyl N-[1-[2-[1-bis(4-methylsulfanylphenoxy)phosphorylpentylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 72678888
tert-butyl N-[1-[2-[[1-bis(4-methoxyphenoxy)phosphoryl-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 72678979
methyl 2-hydroxy-3-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoate
CID 70062022
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[1-[2,2,3,3,3-pentafluoropropoxy(2,2,3,3-tetrafluoropropoxy)phosphoryl]butylcarbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 121266489

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 155566656) is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate is CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)c1nccs1.
What is the InChIKey of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The InChIKey is JGZZOCRFZGUAKS-BSOSBYQFSA-N. The full InChI is InChI=1S/C23H36N4O5S/c1-7-9-15(18(28)20-24-11-13-33-20)25-19(29)16-10-8-12-27(16)21(30)17(14(2)3)26-22(31)32-23(4,5)6/h11,13-17H,7-10,12H2,1-6H3,(H,25,29)(H,26,31)/t15?,16-,17-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 480.63 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 155566656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).