tert-butyl N-[(2S)-3,3-dimethyl-1-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamate

C31H44N4O6S — CID 176573095

IUPACtert-butyl N-[(2S)-3,3-dimethyl-1-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamate
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](OC(C)(C)C)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C=O)cc1
InChIInChI=1S/C31H44N4O6S/c1-19-24(42-18-33-19)21-12-10-20(11-13-21)15-32-26(37)23-14-22(40-29(2,3)4)16-35(23)27(38)25(31(8,9)17-36)34-28(39)41-30(5,6)7/h10-13,17-18,22-23,25H,14-16H2,1-9H3,(H,32,37)(H,34,39)/t22-,23+,25-/m1/s1
InChIKeyWLIIFFHYNUDNIU-GIFXNVAJSA-N
MW600.78 g/mol
LogP4.64
Rot. Bonds9

About tert-butyl N-[(2S)-3,3-dimethyl-1-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[(2S)-3,3-dimethyl-1-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 176573095) has the molecular formula C31H44N4O6S and a molecular weight of 600.78 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3,3-dimethyl-1-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3,3-dimethyl-1-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamate
PubChem CID176573095
Molecular FormulaC31H44N4O6S
Molecular Weight600.78 g/mol
Exact Mass600.30
IUPAC Nametert-butyl N-[(2S)-3,3-dimethyl-1-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamate
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](OC(C)(C)C)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C=O)cc1
InChIInChI=1S/C31H44N4O6S/c1-19-24(42-18-33-19)21-12-10-20(11-13-21)15-32-26(37)23-14-22(40-29(2,3)4)16-35(23)27(38)25(31(8,9)17-36)34-28(39)41-30(5,6)7/h10-13,17-18,22-23,25H,14-16H2,1-9H3,(H,32,37)(H,34,39)/t22-,23+,25-/m1/s1
InChIKeyWLIIFFHYNUDNIU-GIFXNVAJSA-N
XLogP4.64
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.78
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-3,3-dimethyl-1-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamate with MolForge

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Related Compounds

1-[2-(ethylamino)-3,3-dimethylbutanoyl]-4-methoxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 155154699
tert-butyl N-[1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 123579625
tert-butyl N-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethoxy]ethyl]carbamate
CID 167395578
N-[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl iodide
CID 126619626
[(2S)-1-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 139433243
tert-butyl N-[2-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 138694692
[(5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] acetate
CID 142609606
tert-butyl N-[(2S)-1-[(3R,4S)-3-hydroxy-4-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 162513427
tert-butyl N-[6-[(3R)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]-4-oxobutan-2-yl]sulfanylhexyl]carbamate
CID 146201862
(2R,4S)-1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166735255
tert-butyl N-[1-cyclobutyl-2-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 177181850
tert-butyl N-[(2S)-1-[(2R,3R)-3-fluoro-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 134358907

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3,3-dimethyl-1-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3,3-dimethyl-1-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamate (CID 176573095) is tert-butyl N-[(2S)-3,3-dimethyl-1-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3,3-dimethyl-1-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3,3-dimethyl-1-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamate is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](OC(C)(C)C)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C=O)cc1.
What is the InChIKey of tert-butyl N-[(2S)-3,3-dimethyl-1-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is WLIIFFHYNUDNIU-GIFXNVAJSA-N. The full InChI is InChI=1S/C31H44N4O6S/c1-19-24(42-18-33-19)21-12-10-20(11-13-21)15-32-26(37)23-14-22(40-29(2,3)4)16-35(23)27(38)25(31(8,9)17-36)34-28(39)41-30(5,6)7/h10-13,17-18,22-23,25H,14-16H2,1-9H3,(H,32,37)(H,34,39)/t22-,23+,25-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-3,3-dimethyl-1-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-3,3-dimethyl-1-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 600.78 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3,3-dimethyl-1-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 176573095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).