tert-butyl (2R,5S)-2-[(R)-hydroxy(phenyl)methyl]-5-[[4-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate

C36H45N3O6S — CID 58126657

IUPACtert-butyl (2R,5S)-2-[(R)-hydroxy(phenyl)methyl]-5-[[4-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)Cc1nc2c(s1)CCC2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C36H45N3O6S/c1-35(2,3)44-30(40)21-29-38-31-26(17-19-28(31)46-29)33(42)37-24-14-12-22(13-15-24)20-25-16-18-27(32(41)23-10-8-7-9-11-23)39(25)34(43)45-36(4,5)6/h7-15,25-27,32,41H,16-21H2,1-6H3,(H,37,42)/t25-,26?,27+,32+/m0/s1
InChIKeyFKMUBTSJVIBYEG-QUNAYQHRSA-N
MW647.84 g/mol
LogP6.74
Rot. Bonds8

About tert-butyl (2R,5S)-2-[(R)-hydroxy(phenyl)methyl]-5-[[4-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate

tert-butyl (2R,5S)-2-[(R)-hydroxy(phenyl)methyl]-5-[[4-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 58126657) has the molecular formula C36H45N3O6S and a molecular weight of 647.84 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-[(R)-hydroxy(phenyl)methyl]-5-[[4-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-2-[(R)-hydroxy(phenyl)methyl]-5-[[4-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate
PubChem CID58126657
Molecular FormulaC36H45N3O6S
Molecular Weight647.84 g/mol
Exact Mass647.30
IUPAC Nametert-butyl (2R,5S)-2-[(R)-hydroxy(phenyl)methyl]-5-[[4-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)Cc1nc2c(s1)CCC2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C36H45N3O6S/c1-35(2,3)44-30(40)21-29-38-31-26(17-19-28(31)46-29)33(42)37-24-14-12-22(13-15-24)20-25-16-18-27(32(41)23-10-8-7-9-11-23)39(25)34(43)45-36(4,5)6/h7-15,25-27,32,41H,16-21H2,1-6H3,(H,37,42)/t25-,26?,27+,32+/m0/s1
InChIKeyFKMUBTSJVIBYEG-QUNAYQHRSA-N
XLogP6.74
TPSA118.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.84
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2R,5S)-2-[(R)-hydroxy(phenyl)methyl]-5-[[4-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,5R)-2-[(4-aminophenyl)methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5R)-2-[(4-aminophenyl)methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate
CID 159025336
tert-butyl (2R,5S)-2-[(R)-hydroxy(phenyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5R)-2-[(R)-hydroxy(phenyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate
CID 159009026
tert-butyl (2R,5S)-2-[(R)-hydroxy(pyridin-3-yl)methyl]-5-[[4-[[(2S)-2-methylbutanoyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate
CID 58125229
tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[[(6S)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate
CID 66924459
tert-butyl (2R)-2-benzyl-5-methylpyrrolidine-1-carboxylate
CID 143159528
tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[1-methyl-2-[(4S)-2-methyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-4-yl]benzimidazol-5-yl]methyl]pyrrolidine-1-carboxylate
CID 90206141
(2R,5R)-2-[[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pyrrolidine-1-carboxylic acid
CID 88995336
5-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,2-dihydropyridine-2-carboxylic acid
CID 126708218
tert-butyl (2R)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[1-methyl-2-[(4R)-2-methyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-4-yl]benzimidazol-5-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[1-methyl-2-[(4S)-2-methyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-4-yl]benzimidazol-5-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[3-methyl-2-[(4R)-2-methyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-4-yl]benzimidazol-5-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[3-methyl-2-[(4S)-2-methyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-4-yl]benzimidazol-5-yl]methyl]pyrrolidine-1-carboxylate
CID 157228189
tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[methyl-[(3-methyl-4-oxoquinazolin-2-yl)methyl]carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
CID 122674365
tert-butyl 2-[hydroxy-(3-phenylmethoxyphenyl)methyl]-5-methylpyrrolidine-1-carboxylate
CID 138481049
4-[[(2S,5R)-1-tert-butylperoxy-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]benzoic acid
CID 139419247

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2-[(R)-hydroxy(phenyl)methyl]-5-[[4-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-2-[(R)-hydroxy(phenyl)methyl]-5-[[4-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate (CID 58126657) is tert-butyl (2R,5S)-2-[(R)-hydroxy(phenyl)methyl]-5-[[4-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-2-[(R)-hydroxy(phenyl)methyl]-5-[[4-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-2-[(R)-hydroxy(phenyl)methyl]-5-[[4-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)Cc1nc2c(s1)CCC2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2R,5S)-2-[(R)-hydroxy(phenyl)methyl]-5-[[4-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is FKMUBTSJVIBYEG-QUNAYQHRSA-N. The full InChI is InChI=1S/C36H45N3O6S/c1-35(2,3)44-30(40)21-29-38-31-26(17-19-28(31)46-29)33(42)37-24-14-12-22(13-15-24)20-25-16-18-27(32(41)23-10-8-7-9-11-23)39(25)34(43)45-36(4,5)6/h7-15,25-27,32,41H,16-21H2,1-6H3,(H,37,42)/t25-,26?,27+,32+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-2-[(R)-hydroxy(phenyl)methyl]-5-[[4-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2R,5S)-2-[(R)-hydroxy(phenyl)methyl]-5-[[4-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 647.84 g/mol, XLogP of 6.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-2-[(R)-hydroxy(phenyl)methyl]-5-[[4-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58126657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).