N-[(2S)-1-[2-[5-[3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]thieno[3,2-b]thiophen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide;(2S)-1-acetyl-N-[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]pyrrolidine-2-carboxamide;methyl N-[(1R)-2-[(2S)-2-[[2-[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]imidazo[2,1-b][1,3]thiazol-6-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C152H164N30O27S5 — CID 162163702

IUPACN-[(2S)-1-[2-[5-[3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]thieno[3,2-b]thiophen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide;(2S)-1-acetyl-N-[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]pyrrolidine-2-carboxamide;methyl N-[(1R)-2-[(2S)-2-[[2-[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]imidazo[2,1-b][1,3]thiazol-6-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCC(=O)N1CCC[C@H]1C(=O)Nc1cn2cc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)CO)c4ccccc4)cc3)sc2n1.CC(=O)N[C@H](C(=O)N1CCCC1C1=NC=C(c2csc3c(-c4cnc(C5CCCN5C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]4)csc23)C1)C(C)C.COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1cn2cc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)CO)c4ccccc4)cc3)sc2n1)c1ccccc1.COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1cn2cc(C#Cc3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)CO)c4ccccc4)cc3)sc2n1)c1ccccc1
InChIInChI=1S/C43H42N8O8S.C41H42N8O8S.C35H45N7O5S2.C33H35N7O6S/c1-59-43(58)48-37(29-12-6-3-7-13-29)41(57)51-23-9-15-33(51)39(55)45-34-25-49-24-31(60-42(49)46-34)21-18-27-16-19-30(20-17-27)44-38(54)32-14-8-22-50(32)40(56)36(47-35(53)26-52)28-10-4-2-5-11-28;1-57-41(56)46-35(27-12-6-3-7-13-27)39(55)49-21-9-15-30(49)37(53)43-32-23-47-22-31(58-40(47)44-32)25-16-18-28(19-17-25)42-36(52)29-14-8-20-48(29)38(54)34(45-33(51)24-50)26-10-4-2-5-11-26;1-18(2)29(38-20(5)44)34(46)41-10-6-8-26(41)24-12-21(13-36-24)22-16-48-32-23(17-49-31(22)32)25-14-37-33(39-25)27-9-7-11-42(27)35(47)30(19(3)4)40-28(45)15-43;1-20(42)39-15-5-9-24(39)31(45)35-27-18-38-17-26(47-33(38)36-27)21-11-13-23(14-12-21)34-30(44)25-10-6-16-40(25)32(46)29(37-28(43)19-41)22-7-3-2-4-8-22/h2-7,10-13,16-17,19-20,24-25,32-33,36-37,52H,8-9,14-15,22-23,26H2,1H3,(H,44,54)(H,45,55)(H,47,53)(H,48,58);2-7,10-13,16-19,22-23,29-30,34-35,50H,8-9,14-15,20-21,24H2,1H3,(H,42,52)(H,43,53)(H,45,51)(H,46,56);13-14,16-19,26-27,29-30,43H,6-12,15H2,1-5H3,(H,37,39)(H,38,44)(H,40,45);2-4,7-8,11-14,17-18,24-25,29,41H,5-6,9-10,15-16,19H2,1H3,(H,34,44)(H,35,45)(H,37,43)/t32-,33-,36+,37+;29-,30-,34+,35+;26?,27?,29-,30-;24-,25-,29+/m0000/s1
InChIKeyZMVKRPQRKBLQOX-XNJLYQJJSA-N
MW3003.50 g/mol
LogP14.75
Rot. Bonds43

About N-[(2S)-1-[2-[5-[3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]thieno[3,2-b]thiophen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide;(2S)-1-acetyl-N-[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]pyrrolidine-2-carboxamide;methyl N-[(1R)-2-[(2S)-2-[[2-[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]imidazo[2,1-b][1,3]thiazol-6-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

N-[(2S)-1-[2-[5-[3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]thieno[3,2-b]thiophen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide;(2S)-1-acetyl-N-[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]pyrrolidine-2-carboxamide;methyl N-[(1R)-2-[(2S)-2-[[2-[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]imidazo[2,1-b][1,3]thiazol-6-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 162163702) has the molecular formula C152H164N30O27S5 and a molecular weight of 3003.50 g/mol. Its IUPAC name is N-[(2S)-1-[2-[5-[3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]thieno[3,2-b]thiophen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide;(2S)-1-acetyl-N-[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]pyrrolidine-2-carboxamide;methyl N-[(1R)-2-[(2S)-2-[[2-[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]imidazo[2,1-b][1,3]thiazol-6-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound NameN-[(2S)-1-[2-[5-[3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]thieno[3,2-b]thiophen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide;(2S)-1-acetyl-N-[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]pyrrolidine-2-carboxamide;methyl N-[(1R)-2-[(2S)-2-[[2-[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]imidazo[2,1-b][1,3]thiazol-6-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID162163702
Molecular FormulaC152H164N30O27S5
Molecular Weight3003.50 g/mol
Exact Mass3001.10
IUPAC NameN-[(2S)-1-[2-[5-[3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]thieno[3,2-b]thiophen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide;(2S)-1-acetyl-N-[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]pyrrolidine-2-carboxamide;methyl N-[(1R)-2-[(2S)-2-[[2-[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]imidazo[2,1-b][1,3]thiazol-6-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCC(=O)N1CCC[C@H]1C(=O)Nc1cn2cc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)CO)c4ccccc4)cc3)sc2n1.CC(=O)N[C@H](C(=O)N1CCCC1C1=NC=C(c2csc3c(-c4cnc(C5CCCN5C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]4)csc23)C1)C(C)C.COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1cn2cc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)CO)c4ccccc4)cc3)sc2n1)c1ccccc1.COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1cn2cc(C#Cc3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)CO)c4ccccc4)cc3)sc2n1)c1ccccc1
InChIInChI=1S/C43H42N8O8S.C41H42N8O8S.C35H45N7O5S2.C33H35N7O6S/c1-59-43(58)48-37(29-12-6-3-7-13-29)41(57)51-23-9-15-33(51)39(55)45-34-25-49-24-31(60-42(49)46-34)21-18-27-16-19-30(20-17-27)44-38(54)32-14-8-22-50(32)40(56)36(47-35(53)26-52)28-10-4-2-5-11-28;1-57-41(56)46-35(27-12-6-3-7-13-27)39(55)49-21-9-15-30(49)37(53)43-32-23-47-22-31(58-40(47)44-32)25-16-18-28(19-17-25)42-36(52)29-14-8-20-48(29)38(54)34(45-33(51)24-50)26-10-4-2-5-11-26;1-18(2)29(38-20(5)44)34(46)41-10-6-8-26(41)24-12-21(13-36-24)22-16-48-32-23(17-49-31(22)32)25-14-37-33(39-25)27-9-7-11-42(27)35(47)30(19(3)4)40-28(45)15-43;1-20(42)39-15-5-9-24(39)31(45)35-27-18-38-17-26(47-33(38)36-27)21-11-13-23(14-12-21)34-30(44)25-10-6-16-40(25)32(46)29(37-28(43)19-41)22-7-3-2-4-8-22/h2-7,10-13,16-17,19-20,24-25,32-33,36-37,52H,8-9,14-15,22-23,26H2,1H3,(H,44,54)(H,45,55)(H,47,53)(H,48,58);2-7,10-13,16-19,22-23,29-30,34-35,50H,8-9,14-15,20-21,24H2,1H3,(H,42,52)(H,43,53)(H,45,51)(H,46,56);13-14,16-19,26-27,29-30,43H,6-12,15H2,1-5H3,(H,37,39)(H,38,44)(H,40,45);2-4,7-8,11-14,17-18,24-25,29,41H,5-6,9-10,15-16,19H2,1H3,(H,34,44)(H,35,45)(H,37,43)/t32-,33-,36+,37+;29-,30-,34+,35+;26?,27?,29-,30-;24-,25-,29+/m0000/s1
InChIKeyZMVKRPQRKBLQOX-XNJLYQJJSA-N
XLogP14.75
TPSA733.10 Ų
H-Bond Donors18
H-Bond Acceptors40
Rotatable Bonds43
Heavy Atoms214
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003003.50
LogP ≤ 514.75
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[(2S)-1-[2-[5-[3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]thieno[3,2-b]thiophen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide;(2S)-1-acetyl-N-[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]pyrrolidine-2-carboxamide;methyl N-[(1R)-2-[(2S)-2-[[2-[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]imidazo[2,1-b][1,3]thiazol-6-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

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Related Compounds

N-[(1R)-2-[2-[5-[4-[3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]thieno[3,2-b]thiophen-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-hydroxyacetamide
CID 58310457
(2S)-N-[4-[6-[[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]-1-[(2S)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carboxamide
CID 58310410
N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide;N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-6-oxo-1H-pyrimidin-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-hydroxyacetamide;N-[(1R)-2-[(2S)-2-[5-[4-[2-[2-[1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-hydroxyacetamide;methyl N-[(1R)-2-[(2S)-2-[[2-[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]thieno[3,2-b]thiophen-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 159130531
methyl N-[(2S)-1-[2-[4-[6-[4-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58310207
methyl N-[(2S)-1-[2-[4-[6-[4-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;bis(triphenylphosphane)
CID 123785369
N-[(2S)-1-[2-[5-[4-[3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]thieno[3,2-b]thiophen-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide
CID 58310044
N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide;N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide;N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide;N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-(2-phenylimidazo[2,1-b][1,3]thiazol-6-yl)acetyl]pyrrolidin-1-yl]butan-2-yl]acetamide;N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-2-yl)acetyl]pyrrolidin-1-yl]butan-2-yl]acetamide
CID 158410817
methyl N-[2-[2-[5-[4-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67246543
(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[6-[4-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[2,3-b]pyrrol-3-yl]pyrrolidine-2-carboxamide;N-[(2S)-1-[(2S)-2-[5-[1-[6-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]imidazo[2,1-b][1,3]thiazol-2-yl]pyrrol-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide;N-[(2S)-1-[(2S)-2-[5-[2-[6-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]imidazo[2,1-b][1,3]thiazol-2-yl]-1,3-thiazol-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide;N-[(2S)-1-[(2S)-2-[5-[5-[6-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]imidazo[2,1-b][1,3]thiazol-2-yl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide;N-[(1R)-2-[2-[5-[4-[3-[2-[1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]thieno[2,3-b]pyrrol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-hydroxyacetamide
CID 158404421
N-[(2S)-3-methyl-1-oxo-1-[2-[4-[6-[4-[2-[1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide
CID 147218237
methyl N-[(2S)-1-[2-[4-[4-[4-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58490320
N-[(2S)-1-[(2S)-2-[5-[2-[6-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]imidazo[2,1-b][1,3]thiazol-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide
CID 58310339

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-[5-[3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]thieno[3,2-b]thiophen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide;(2S)-1-acetyl-N-[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]pyrrolidine-2-carboxamide;methyl N-[(1R)-2-[(2S)-2-[[2-[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]imidazo[2,1-b][1,3]thiazol-6-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of N-[(2S)-1-[2-[5-[3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]thieno[3,2-b]thiophen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide;(2S)-1-acetyl-N-[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]pyrrolidine-2-carboxamide;methyl N-[(1R)-2-[(2S)-2-[[2-[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]imidazo[2,1-b][1,3]thiazol-6-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 162163702) is N-[(2S)-1-[2-[5-[3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]thieno[3,2-b]thiophen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide;(2S)-1-acetyl-N-[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]pyrrolidine-2-carboxamide;methyl N-[(1R)-2-[(2S)-2-[[2-[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]imidazo[2,1-b][1,3]thiazol-6-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for N-[(2S)-1-[2-[5-[3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]thieno[3,2-b]thiophen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide;(2S)-1-acetyl-N-[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]pyrrolidine-2-carboxamide;methyl N-[(1R)-2-[(2S)-2-[[2-[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]imidazo[2,1-b][1,3]thiazol-6-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for N-[(2S)-1-[2-[5-[3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]thieno[3,2-b]thiophen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide;(2S)-1-acetyl-N-[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]pyrrolidine-2-carboxamide;methyl N-[(1R)-2-[(2S)-2-[[2-[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]imidazo[2,1-b][1,3]thiazol-6-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is CC(=O)N1CCC[C@H]1C(=O)Nc1cn2cc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)CO)c4ccccc4)cc3)sc2n1.CC(=O)N[C@H](C(=O)N1CCCC1C1=NC=C(c2csc3c(-c4cnc(C5CCCN5C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]4)csc23)C1)C(C)C.COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1cn2cc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)CO)c4ccccc4)cc3)sc2n1)c1ccccc1.COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1cn2cc(C#Cc3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)CO)c4ccccc4)cc3)sc2n1)c1ccccc1.
What is the InChIKey of N-[(2S)-1-[2-[5-[3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]thieno[3,2-b]thiophen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide;(2S)-1-acetyl-N-[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]pyrrolidine-2-carboxamide;methyl N-[(1R)-2-[(2S)-2-[[2-[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]imidazo[2,1-b][1,3]thiazol-6-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is ZMVKRPQRKBLQOX-XNJLYQJJSA-N. The full InChI is InChI=1S/C43H42N8O8S.C41H42N8O8S.C35H45N7O5S2.C33H35N7O6S/c1-59-43(58)48-37(29-12-6-3-7-13-29)41(57)51-23-9-15-33(51)39(55)45-34-25-49-24-31(60-42(49)46-34)21-18-27-16-19-30(20-17-27)44-38(54)32-14-8-22-50(32)40(56)36(47-35(53)26-52)28-10-4-2-5-11-28;1-57-41(56)46-35(27-12-6-3-7-13-27)39(55)49-21-9-15-30(49)37(53)43-32-23-47-22-31(58-40(47)44-32)25-16-18-28(19-17-25)42-36(52)29-14-8-20-48(29)38(54)34(45-33(51)24-50)26-10-4-2-5-11-26;1-18(2)29(38-20(5)44)34(46)41-10-6-8-26(41)24-12-21(13-36-24)22-16-48-32-23(17-49-31(22)32)25-14-37-33(39-25)27-9-7-11-42(27)35(47)30(19(3)4)40-28(45)15-43;1-20(42)39-15-5-9-24(39)31(45)35-27-18-38-17-26(47-33(38)36-27)21-11-13-23(14-12-21)34-30(44)25-10-6-16-40(25)32(46)29(37-28(43)19-41)22-7-3-2-4-8-22/h2-7,10-13,16-17,19-20,24-25,32-33,36-37,52H,8-9,14-15,22-23,26H2,1H3,(H,44,54)(H,45,55)(H,47,53)(H,48,58);2-7,10-13,16-19,22-23,29-30,34-35,50H,8-9,14-15,20-21,24H2,1H3,(H,42,52)(H,43,53)(H,45,51)(H,46,56);13-14,16-19,26-27,29-30,43H,6-12,15H2,1-5H3,(H,37,39)(H,38,44)(H,40,45);2-4,7-8,11-14,17-18,24-25,29,41H,5-6,9-10,15-16,19H2,1H3,(H,34,44)(H,35,45)(H,37,43)/t32-,33-,36+,37+;29-,30-,34+,35+;26?,27?,29-,30-;24-,25-,29+/m0000/s1.
What are the key properties of N-[(2S)-1-[2-[5-[3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]thieno[3,2-b]thiophen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide;(2S)-1-acetyl-N-[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]pyrrolidine-2-carboxamide;methyl N-[(1R)-2-[(2S)-2-[[2-[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]imidazo[2,1-b][1,3]thiazol-6-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
N-[(2S)-1-[2-[5-[3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]thieno[3,2-b]thiophen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide;(2S)-1-acetyl-N-[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]pyrrolidine-2-carboxamide;methyl N-[(1R)-2-[(2S)-2-[[2-[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]imidazo[2,1-b][1,3]thiazol-6-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 3003.50 g/mol, XLogP of 14.75, 43 rotatable bonds, 18 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-[5-[3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]thieno[3,2-b]thiophen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide;(2S)-1-acetyl-N-[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]pyrrolidine-2-carboxamide;methyl N-[(1R)-2-[(2S)-2-[[2-[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]imidazo[2,1-b][1,3]thiazol-6-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[[2-[4-[[(2S)-1-[(2R)-2-[(2-hydroxyacetyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 162163702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).