2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;ethyl 2-[(2S,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate

C50H43Cl2N9O8S2 — CID 160615389

IUPAC2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;ethyl 2-[(2S,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc([C@@H]2C[C@@H](CC(=O)OCC3c4ccccc4-c4ccccc43)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1.N[C@@H]1C[C@@H](c2nc(C(=O)O)cs2)N(C(=O)c2cn3cc(Cl)ccc3n2)C1
InChIInChI=1S/C34H29ClN4O5S.C16H14ClN5O3S/c1-2-43-34(42)28-19-45-32(37-28)29-13-20(15-39(29)33(41)27-17-38-16-21(35)11-12-30(38)36-27)14-31(40)44-18-26-24-9-5-3-7-22(24)23-8-4-6-10-25(23)26;17-8-1-2-13-19-10(6-21(13)4-8)15(23)22-5-9(18)3-12(22)14-20-11(7-26-14)16(24)25/h3-12,16-17,19-20,26,29H,2,13-15,18H2,1H3;1-2,4,6-7,9,12H,3,5,18H2,(H,24,25)/t20-,29-;9-,12+/m01/s1
InChIKeyRGAFOQPGXMDOOM-XYNXBLLLSA-N
MW1032.99 g/mol
LogP8.63
Rot. Bonds11

About 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;ethyl 2-[(2S,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate

2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;ethyl 2-[(2S,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate (PubChem CID 160615389) has the molecular formula C50H43Cl2N9O8S2 and a molecular weight of 1032.99 g/mol. Its IUPAC name is 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;ethyl 2-[(2S,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;ethyl 2-[(2S,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
PubChem CID160615389
Molecular FormulaC50H43Cl2N9O8S2
Molecular Weight1032.99 g/mol
Exact Mass1031.21
IUPAC Name2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;ethyl 2-[(2S,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc([C@@H]2C[C@@H](CC(=O)OCC3c4ccccc4-c4ccccc43)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1.N[C@@H]1C[C@@H](c2nc(C(=O)O)cs2)N(C(=O)c2cn3cc(Cl)ccc3n2)C1
InChIInChI=1S/C34H29ClN4O5S.C16H14ClN5O3S/c1-2-43-34(42)28-19-45-32(37-28)29-13-20(15-39(29)33(41)27-17-38-16-21(35)11-12-30(38)36-27)14-31(40)44-18-26-24-9-5-3-7-22(24)23-8-4-6-10-25(23)26;17-8-1-2-13-19-10(6-21(13)4-8)15(23)22-5-9(18)3-12(22)14-20-11(7-26-14)16(24)25/h3-12,16-17,19-20,26,29H,2,13-15,18H2,1H3;1-2,4,6-7,9,12H,3,5,18H2,(H,24,25)/t20-,29-;9-,12+/m01/s1
InChIKeyRGAFOQPGXMDOOM-XYNXBLLLSA-N
XLogP8.63
TPSA216.92 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001032.99
LogP ≤ 58.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;ethyl 2-[(2S,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

ethyl 2-[(2R,4R)-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
CID 137464935
ethyl 2-[(2S,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
CID 137465007
ethyl 2-[(2R,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
CID 137465053
ethyl 2-[1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
CID 137465122
ethyl 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
CID 137465141
ethyl 2-[(2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
CID 154608007
2-[(2R,4R)-4-amino-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;(2R)-2-[2-[2-[(2R,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[N'-[(5R)-7-[2-[(2R,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-methylpyrrolidin-2-yl]-1,3-thiazol-4-yl]-5-(methylcarbamoyl)-7-oxoheptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[(2R,4S)-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid
CID 158533461
4-[2-(3-carboxypropyl)-1-[2-[(18S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]imidazol-4-yl]butanoic acid;4-[1-(3-carboxypropyl)-3-[2-[(18S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]-2-oxoimidazolidin-4-yl]butanoic acid
CID 158544037
ethyl 2-[(2S,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[(2S,4S)-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate;imidazo[1,2-a]pyridine-2-carboxylic acid
CID 158613900
1-[2-(3-carboxypropyl)-1-[2-[(18S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]imidazole-4-carbonyl]pyrrolidine-2-carboxylic acid;4-[2-(3-carboxypropyl)-1-[2-[(18S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]imidazol-4-yl]-4-oxobutanoic acid
CID 159038408
1,2-dimethylimidazole-4-carboxylic acid;ethyl 2-[(2S,4S)-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-1-(1-methylimidazole-4-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[(2S,4S)-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
CID 159223452
tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[(2S,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-methylpyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;methyl (2R)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[2-[2-[(2S,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]hexanoate
CID 159393979

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;ethyl 2-[(2S,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;ethyl 2-[(2S,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate (CID 160615389) is 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;ethyl 2-[(2S,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;ethyl 2-[(2S,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;ethyl 2-[(2S,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc([C@@H]2C[C@@H](CC(=O)OCC3c4ccccc4-c4ccccc43)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1.N[C@@H]1C[C@@H](c2nc(C(=O)O)cs2)N(C(=O)c2cn3cc(Cl)ccc3n2)C1.
What is the InChIKey of 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;ethyl 2-[(2S,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is RGAFOQPGXMDOOM-XYNXBLLLSA-N. The full InChI is InChI=1S/C34H29ClN4O5S.C16H14ClN5O3S/c1-2-43-34(42)28-19-45-32(37-28)29-13-20(15-39(29)33(41)27-17-38-16-21(35)11-12-30(38)36-27)14-31(40)44-18-26-24-9-5-3-7-22(24)23-8-4-6-10-25(23)26;17-8-1-2-13-19-10(6-21(13)4-8)15(23)22-5-9(18)3-12(22)14-20-11(7-26-14)16(24)25/h3-12,16-17,19-20,26,29H,2,13-15,18H2,1H3;1-2,4,6-7,9,12H,3,5,18H2,(H,24,25)/t20-,29-;9-,12+/m01/s1.
What are the key properties of 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;ethyl 2-[(2S,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;ethyl 2-[(2S,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 1032.99 g/mol, XLogP of 8.63, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;ethyl 2-[(2S,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 160615389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).