(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'-[(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

C61H81Cl2N17O10S2 — CID 163525864

IUPAC(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'-[(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
SMILESCNC(=O)[C@H](CCCCN=C(N)N)CC(=O)c1csc([C@H]2C[C@@H](N)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1.CNC(=O)[C@H](CCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC(=O)c1csc([C@H]2C[C@@H](C)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1
InChIInChI=1S/C36H49ClN8O7S.C25H32ClN9O3S/c1-21-15-26(45(17-21)31(48)24-19-44-18-23(37)12-13-28(44)40-24)30-41-25(20-53-30)27(46)16-22(29(47)38-8)11-9-10-14-39-32(42-33(49)51-35(2,3)4)43-34(50)52-36(5,6)7;1-30-22(37)14(4-2-3-7-31-25(28)29)8-20(36)18-13-39-23(33-18)19-9-16(27)11-35(19)24(38)17-12-34-10-15(26)5-6-21(34)32-17/h12-13,18-22,26H,9-11,14-17H2,1-8H3,(H,38,47)(H2,39,42,43,49,50);5-6,10,12-14,16,19H,2-4,7-9,11,27H2,1H3,(H,30,37)(H4,28,29,31)/t21-,22-,26-;14-,16-,19-/m11/s1
InChIKeyDORRCOXCDNGLTK-SYTKGUSGSA-N
MW1347.47 g/mol
LogP7.92
Rot. Bonds22

About (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'-[(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

(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'-[(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 (PubChem CID 163525864) has the molecular formula C61H81Cl2N17O10S2 and a molecular weight of 1347.47 g/mol. Its IUPAC name is (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'-[(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.

Molecular Properties

Compound Name(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'-[(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
PubChem CID163525864
Molecular FormulaC61H81Cl2N17O10S2
Molecular Weight1347.47 g/mol
Exact Mass1345.52
IUPAC Name(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'-[(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
SMILESCNC(=O)[C@H](CCCCN=C(N)N)CC(=O)c1csc([C@H]2C[C@@H](N)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1.CNC(=O)[C@H](CCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC(=O)c1csc([C@H]2C[C@@H](C)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1
InChIInChI=1S/C36H49ClN8O7S.C25H32ClN9O3S/c1-21-15-26(45(17-21)31(48)24-19-44-18-23(37)12-13-28(44)40-24)30-41-25(20-53-30)27(46)16-22(29(47)38-8)11-9-10-14-39-32(42-33(49)51-35(2,3)4)43-34(50)52-36(5,6)7;1-30-22(37)14(4-2-3-7-31-25(28)29)8-20(36)18-13-39-23(33-18)19-9-16(27)11-35(19)24(38)17-12-34-10-15(26)5-6-21(34)32-17/h12-13,18-22,26H,9-11,14-17H2,1-8H3,(H,38,47)(H2,39,42,43,49,50);5-6,10,12-14,16,19H,2-4,7-9,11,27H2,1H3,(H,30,37)(H4,28,29,31)/t21-,22-,26-;14-,16-,19-/m11/s1
InChIKeyDORRCOXCDNGLTK-SYTKGUSGSA-N
XLogP7.92
TPSA372.78 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds22
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001347.47
LogP ≤ 57.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

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 (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'-[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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'-[(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?
The IUPAC name of (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'-[(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 (CID 163525864) is (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'-[(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.
What is the SMILES notation for (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'-[(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?
The canonical SMILES for (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'-[(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 is CNC(=O)[C@H](CCCCN=C(N)N)CC(=O)c1csc([C@H]2C[C@@H](N)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1.CNC(=O)[C@H](CCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC(=O)c1csc([C@H]2C[C@@H](C)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1.
What is the InChIKey of (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'-[(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?
The InChIKey is DORRCOXCDNGLTK-SYTKGUSGSA-N. The full InChI is InChI=1S/C36H49ClN8O7S.C25H32ClN9O3S/c1-21-15-26(45(17-21)31(48)24-19-44-18-23(37)12-13-28(44)40-24)30-41-25(20-53-30)27(46)16-22(29(47)38-8)11-9-10-14-39-32(42-33(49)51-35(2,3)4)43-34(50)52-36(5,6)7;1-30-22(37)14(4-2-3-7-31-25(28)29)8-20(36)18-13-39-23(33-18)19-9-16(27)11-35(19)24(38)17-12-34-10-15(26)5-6-21(34)32-17/h12-13,18-22,26H,9-11,14-17H2,1-8H3,(H,38,47)(H2,39,42,43,49,50);5-6,10,12-14,16,19H,2-4,7-9,11,27H2,1H3,(H,30,37)(H4,28,29,31)/t21-,22-,26-;14-,16-,19-/m11/s1.
What are the key properties of (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'-[(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?
(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'-[(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 has a molecular weight of 1347.47 g/mol, XLogP of 7.92, 22 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (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'-[(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 is sourced from PubChem (CID 163525864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).