ethyl 2-[(2S,4R)-1-(1,2-dimethylimidazole-4-carbonyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate

C31H31N5O5S — CID 137464996

IUPACethyl 2-[(2S,4R)-1-(1,2-dimethylimidazole-4-carbonyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc([C@@H]2C[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)CN2C(=O)c2cn(C)c(C)n2)n1
InChIInChI=1S/C31H31N5O5S/c1-4-40-30(38)26-17-42-28(34-26)27-13-19(14-36(27)29(37)25-15-35(3)18(2)32-25)33-31(39)41-16-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-12,15,17,19,24,27H,4,13-14,16H2,1-3H3,(H,33,39)/t19-,27+/m1/s1
InChIKeyJBXXXSBIODGFKT-WINIVTDRSA-N
MW585.69 g/mol
LogP4.86
Rot. Bonds7

About ethyl 2-[(2S,4R)-1-(1,2-dimethylimidazole-4-carbonyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[(2S,4R)-1-(1,2-dimethylimidazole-4-carbonyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate (PubChem CID 137464996) has the molecular formula C31H31N5O5S and a molecular weight of 585.69 g/mol. Its IUPAC name is ethyl 2-[(2S,4R)-1-(1,2-dimethylimidazole-4-carbonyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2S,4R)-1-(1,2-dimethylimidazole-4-carbonyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
PubChem CID137464996
Molecular FormulaC31H31N5O5S
Molecular Weight585.69 g/mol
Exact Mass585.20
IUPAC Nameethyl 2-[(2S,4R)-1-(1,2-dimethylimidazole-4-carbonyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc([C@@H]2C[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)CN2C(=O)c2cn(C)c(C)n2)n1
InChIInChI=1S/C31H31N5O5S/c1-4-40-30(38)26-17-42-28(34-26)27-13-19(14-36(27)29(37)25-15-35(3)18(2)32-25)33-31(39)41-16-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-12,15,17,19,24,27H,4,13-14,16H2,1-3H3,(H,33,39)/t19-,27+/m1/s1
InChIKeyJBXXXSBIODGFKT-WINIVTDRSA-N
XLogP4.86
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.69
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,4R)-1-(1,2-dimethylimidazole-4-carbonyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(2S,4R)-1-(1,2-dimethylimidazole-4-carbonyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate (CID 137464996) is ethyl 2-[(2S,4R)-1-(1,2-dimethylimidazole-4-carbonyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(2S,4R)-1-(1,2-dimethylimidazole-4-carbonyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(2S,4R)-1-(1,2-dimethylimidazole-4-carbonyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc([C@@H]2C[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)CN2C(=O)c2cn(C)c(C)n2)n1.
What is the InChIKey of ethyl 2-[(2S,4R)-1-(1,2-dimethylimidazole-4-carbonyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is JBXXXSBIODGFKT-WINIVTDRSA-N. The full InChI is InChI=1S/C31H31N5O5S/c1-4-40-30(38)26-17-42-28(34-26)27-13-19(14-36(27)29(37)25-15-35(3)18(2)32-25)33-31(39)41-16-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-12,15,17,19,24,27H,4,13-14,16H2,1-3H3,(H,33,39)/t19-,27+/m1/s1.
What are the key properties of ethyl 2-[(2S,4R)-1-(1,2-dimethylimidazole-4-carbonyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[(2S,4R)-1-(1,2-dimethylimidazole-4-carbonyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 585.69 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,4R)-1-(1,2-dimethylimidazole-4-carbonyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 137464996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).