tert-butyl N-[N-[(5R)-7-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-1,3-thiazol-4-yl]-5-(methylcarbamoyl)-7-oxoheptyl]-C-methylcarbonimidoyl]carbamate;(2R)-2-[2-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;methane;hydrochloride

C57H76Cl3N15O10S2 — CID 160652875

IUPACtert-butyl N-[N-[(5R)-7-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-1,3-thiazol-4-yl]-5-(methylcarbamoyl)-7-oxoheptyl]-C-methylcarbonimidoyl]carbamate;(2R)-2-[2-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;methane;hydrochloride
SMILESC.CNC(=O)[C@H](CCCC/N=C(\C)NC(=O)OC(C)(C)C)CC(=O)c1csc([C@H]2C[C@H](O)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1.CNC(=O)[C@H](CCCCN=C(N)N)CC(=O)c1csc([C@H]2C[C@H](O)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1.Cl
InChIInChI=1S/C31H40ClN7O6S.C25H31ClN8O4S.CH4.ClH/c1-18(35-30(44)45-31(2,3)4)34-11-7-6-8-19(27(42)33-5)12-25(41)23-17-46-28(37-23)24-13-21(40)15-39(24)29(43)22-16-38-14-20(32)9-10-26(38)36-22;1-29-22(37)14(4-2-3-7-30-25(27)28)8-20(36)18-13-39-23(32-18)19-9-16(35)11-34(19)24(38)17-12-33-10-15(26)5-6-21(33)31-17;;/h9-10,14,16-17,19,21,24,40H,6-8,11-13,15H2,1-5H3,(H,33,42)(H,34,35,44);5-6,10,12-14,16,19,35H,2-4,7-9,11H2,1H3,(H,29,37)(H4,27,28,30);1H4;1H/t19-,21+,24-;14-,16+,19-;;/m11../s1
InChIKeyZDCGUEUASKFCJL-GXUXCEBESA-N
MW1301.82 g/mol
LogP7.27
Rot. Bonds22

About tert-butyl N-[N-[(5R)-7-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-1,3-thiazol-4-yl]-5-(methylcarbamoyl)-7-oxoheptyl]-C-methylcarbonimidoyl]carbamate;(2R)-2-[2-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;methane;hydrochloride

tert-butyl N-[N-[(5R)-7-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-1,3-thiazol-4-yl]-5-(methylcarbamoyl)-7-oxoheptyl]-C-methylcarbonimidoyl]carbamate;(2R)-2-[2-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;methane;hydrochloride (PubChem CID 160652875) has the molecular formula C57H76Cl3N15O10S2 and a molecular weight of 1301.82 g/mol. Its IUPAC name is tert-butyl N-[N-[(5R)-7-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-1,3-thiazol-4-yl]-5-(methylcarbamoyl)-7-oxoheptyl]-C-methylcarbonimidoyl]carbamate;(2R)-2-[2-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;methane;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[N-[(5R)-7-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-1,3-thiazol-4-yl]-5-(methylcarbamoyl)-7-oxoheptyl]-C-methylcarbonimidoyl]carbamate;(2R)-2-[2-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;methane;hydrochloride
PubChem CID160652875
Molecular FormulaC57H76Cl3N15O10S2
Molecular Weight1301.82 g/mol
Exact Mass1299.44
IUPAC Nametert-butyl N-[N-[(5R)-7-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-1,3-thiazol-4-yl]-5-(methylcarbamoyl)-7-oxoheptyl]-C-methylcarbonimidoyl]carbamate;(2R)-2-[2-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;methane;hydrochloride
SMILESC.CNC(=O)[C@H](CCCC/N=C(\C)NC(=O)OC(C)(C)C)CC(=O)c1csc([C@H]2C[C@H](O)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1.CNC(=O)[C@H](CCCCN=C(N)N)CC(=O)c1csc([C@H]2C[C@H](O)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1.Cl
InChIInChI=1S/C31H40ClN7O6S.C25H31ClN8O4S.CH4.ClH/c1-18(35-30(44)45-31(2,3)4)34-11-7-6-8-19(27(42)33-5)12-25(41)23-17-46-28(37-23)24-13-21(40)15-39(24)29(43)22-16-38-14-20(32)9-10-26(38)36-22;1-29-22(37)14(4-2-3-7-30-25(27)28)8-20(36)18-13-39-23(32-18)19-9-16(35)11-34(19)24(38)17-12-33-10-15(26)5-6-21(33)31-17;;/h9-10,14,16-17,19,21,24,40H,6-8,11-13,15H2,1-5H3,(H,33,42)(H,34,35,44);5-6,10,12-14,16,19,35H,2-4,7-9,11H2,1H3,(H,29,37)(H4,27,28,30);1H4;1H/t19-,21+,24-;14-,16+,19-;;/m11../s1
InChIKeyZDCGUEUASKFCJL-GXUXCEBESA-N
XLogP7.27
TPSA348.89 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001301.82
LogP ≤ 57.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[N-[(5R)-7-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-1,3-thiazol-4-yl]-5-(methylcarbamoyl)-7-oxoheptyl]-C-methylcarbonimidoyl]carbamate;(2R)-2-[2-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;methane;hydrochloride with MolForge

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Related Compounds

US11168083, Example 39
CID 137465036
US11168083, Example 37
CID 137465037
US11168083, Example 10
CID 137464993
US11168083, Example 7
CID 137465029
US11168083, Example 38
CID 137465031
US11168083, Example 9
CID 137465145
US11168083, Example 8
CID 137473024
8-N-[[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-pyridin-2-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
CID 59588698
2-[(2R,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-N-[6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide
CID 137464994
2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-N-[6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide
CID 137465030
2-[(2S,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-N-[6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide
CID 137465032
2-[(2S,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-N-[6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide
CID 137465039

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-[(5R)-7-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-1,3-thiazol-4-yl]-5-(methylcarbamoyl)-7-oxoheptyl]-C-methylcarbonimidoyl]carbamate;(2R)-2-[2-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;methane;hydrochloride?
The IUPAC name of tert-butyl N-[N-[(5R)-7-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-1,3-thiazol-4-yl]-5-(methylcarbamoyl)-7-oxoheptyl]-C-methylcarbonimidoyl]carbamate;(2R)-2-[2-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;methane;hydrochloride (CID 160652875) is tert-butyl N-[N-[(5R)-7-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-1,3-thiazol-4-yl]-5-(methylcarbamoyl)-7-oxoheptyl]-C-methylcarbonimidoyl]carbamate;(2R)-2-[2-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;methane;hydrochloride.
What is the SMILES notation for tert-butyl N-[N-[(5R)-7-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-1,3-thiazol-4-yl]-5-(methylcarbamoyl)-7-oxoheptyl]-C-methylcarbonimidoyl]carbamate;(2R)-2-[2-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;methane;hydrochloride?
The canonical SMILES for tert-butyl N-[N-[(5R)-7-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-1,3-thiazol-4-yl]-5-(methylcarbamoyl)-7-oxoheptyl]-C-methylcarbonimidoyl]carbamate;(2R)-2-[2-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;methane;hydrochloride is C.CNC(=O)[C@H](CCCC/N=C(\C)NC(=O)OC(C)(C)C)CC(=O)c1csc([C@H]2C[C@H](O)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1.CNC(=O)[C@H](CCCCN=C(N)N)CC(=O)c1csc([C@H]2C[C@H](O)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1.Cl.
What is the InChIKey of tert-butyl N-[N-[(5R)-7-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-1,3-thiazol-4-yl]-5-(methylcarbamoyl)-7-oxoheptyl]-C-methylcarbonimidoyl]carbamate;(2R)-2-[2-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;methane;hydrochloride?
The InChIKey is ZDCGUEUASKFCJL-GXUXCEBESA-N. The full InChI is InChI=1S/C31H40ClN7O6S.C25H31ClN8O4S.CH4.ClH/c1-18(35-30(44)45-31(2,3)4)34-11-7-6-8-19(27(42)33-5)12-25(41)23-17-46-28(37-23)24-13-21(40)15-39(24)29(43)22-16-38-14-20(32)9-10-26(38)36-22;1-29-22(37)14(4-2-3-7-30-25(27)28)8-20(36)18-13-39-23(32-18)19-9-16(35)11-34(19)24(38)17-12-33-10-15(26)5-6-21(33)31-17;;/h9-10,14,16-17,19,21,24,40H,6-8,11-13,15H2,1-5H3,(H,33,42)(H,34,35,44);5-6,10,12-14,16,19,35H,2-4,7-9,11H2,1H3,(H,29,37)(H4,27,28,30);1H4;1H/t19-,21+,24-;14-,16+,19-;;/m11../s1.
What are the key properties of tert-butyl N-[N-[(5R)-7-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-1,3-thiazol-4-yl]-5-(methylcarbamoyl)-7-oxoheptyl]-C-methylcarbonimidoyl]carbamate;(2R)-2-[2-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;methane;hydrochloride?
tert-butyl N-[N-[(5R)-7-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-1,3-thiazol-4-yl]-5-(methylcarbamoyl)-7-oxoheptyl]-C-methylcarbonimidoyl]carbamate;(2R)-2-[2-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;methane;hydrochloride has a molecular weight of 1301.82 g/mol, XLogP of 7.27, 22 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N-[(5R)-7-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-1,3-thiazol-4-yl]-5-(methylcarbamoyl)-7-oxoheptyl]-C-methylcarbonimidoyl]carbamate;(2R)-2-[2-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;methane;hydrochloride is sourced from PubChem (CID 160652875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).