2-[3-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-3-(1,3-thiazol-2-ylamino)propyl]amino]propyl]guanidine;benzyl N-[(2S)-5-(3-chloro-5-ethynyl-4-fluorophenyl)pentan-2-yl]carbamate;tert-butyl N-[(3S)-3-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]-3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-N-(1,3-thiazol-2-yl)carbamate;tert-butyl N-butyl-N-[(1S)-1-[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-2-yl)amino]propyl]carbamate;tert-butyl N-(1-imidazol-1-ylethylidene)carbamate

C152H182Cl3F3IN27O18S3 — CID 161212731

IUPAC2-[3-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-3-(1,3-thiazol-2-ylamino)propyl]amino]propyl]guanidine;benzyl N-[(2S)-5-(3-chloro-5-ethynyl-4-fluorophenyl)pentan-2-yl]carbamate;tert-butyl N-[(3S)-3-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]-3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-N-(1,3-thiazol-2-yl)carbamate;tert-butyl N-butyl-N-[(1S)-1-[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-2-yl)amino]propyl]carbamate;tert-butyl N-(1-imidazol-1-ylethylidene)carbamate
SMILESC#Cc1cc(CCC[C@H](C)NC(=O)OCc2ccccc2)cc(Cl)c1F.CC(=NC(=O)OC(C)(C)C)n1ccnc1.CCCCN(C(=O)OC(C)(C)C)[C@@H](CCN(C(=O)OC(C)(C)C)c1nccs1)c1ccc(-n2cc(I)c(NC(=O)c3ccccc3)nc2=O)cc1.CCCCN(C(=O)OC(C)(C)C)[C@@H](CCN(C(=O)OC(C)(C)C)c1nccs1)c1ccc(-n2cc3cc(-c4cc(CCC[C@H](C)NC(=O)OCc5ccccc5)cc(Cl)c4F)[nH]c3nc2=O)cc1.C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@H](CCNc5nccs5)NCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C51H61ClFN7O7S.C37H45IN6O6S.C33H40ClFN10OS.C21H21ClFNO2.C10H15N3O2/c1-9-10-25-58(48(63)66-50(3,4)5)42(23-26-59(46-54-24-27-68-46)49(64)67-51(6,7)8)36-19-21-38(22-20-36)60-31-37-30-41(56-44(37)57-45(60)61)39-28-35(29-40(52)43(39)53)18-14-15-33(2)55-47(62)65-32-34-16-12-11-13-17-34;1-8-9-21-42(34(47)49-36(2,3)4)29(19-22-43(33-39-20-23-51-33)35(48)50-37(5,6)7)25-15-17-27(18-16-25)44-24-28(38)30(41-32(44)46)40-31(45)26-13-11-10-12-14-26;1-20(36)4-2-5-21-16-25(29(35)26(34)17-21)28-18-23-19-45(33(46)44-30(23)43-28)24-8-6-22(7-9-24)27(39-11-3-12-40-31(37)38)10-13-41-32-42-14-15-47-32;1-3-18-12-17(13-19(22)20(18)23)11-7-8-15(2)24-21(25)26-14-16-9-5-4-6-10-16;1-8(13-6-5-11-7-13)12-9(14)15-10(2,3)4/h11-13,16-17,19-22,24,27-31,33,42H,9-10,14-15,18,23,25-26,32H2,1-8H3,(H,55,62)(H,56,57,61);10-18,20,23-24,29H,8-9,19,21-22H2,1-7H3,(H,40,41,45,46);6-9,14-20,27,39H,2-5,10-13,36H2,1H3,(H,41,42)(H4,37,38,40)(H,43,44,46);1,4-6,9-10,12-13,15H,7-8,11,14H2,2H3,(H,24,25);5-7H,1-4H3/t33-,42-;29-;20-,27-;15-;/m0000./s1
InChIKeyUWLNCBGTKLNKEB-RLXRAIJUSA-N
MW3061.76 g/mol
LogP32.91
Rot. Bonds53

About 2-[3-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-3-(1,3-thiazol-2-ylamino)propyl]amino]propyl]guanidine;benzyl N-[(2S)-5-(3-chloro-5-ethynyl-4-fluorophenyl)pentan-2-yl]carbamate;tert-butyl N-[(3S)-3-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]-3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-N-(1,3-thiazol-2-yl)carbamate;tert-butyl N-butyl-N-[(1S)-1-[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-2-yl)amino]propyl]carbamate;tert-butyl N-(1-imidazol-1-ylethylidene)carbamate

2-[3-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-3-(1,3-thiazol-2-ylamino)propyl]amino]propyl]guanidine;benzyl N-[(2S)-5-(3-chloro-5-ethynyl-4-fluorophenyl)pentan-2-yl]carbamate;tert-butyl N-[(3S)-3-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]-3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-N-(1,3-thiazol-2-yl)carbamate;tert-butyl N-butyl-N-[(1S)-1-[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-2-yl)amino]propyl]carbamate;tert-butyl N-(1-imidazol-1-ylethylidene)carbamate (PubChem CID 161212731) has the molecular formula C152H182Cl3F3IN27O18S3 and a molecular weight of 3061.76 g/mol. Its IUPAC name is 2-[3-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-3-(1,3-thiazol-2-ylamino)propyl]amino]propyl]guanidine;benzyl N-[(2S)-5-(3-chloro-5-ethynyl-4-fluorophenyl)pentan-2-yl]carbamate;tert-butyl N-[(3S)-3-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]-3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-N-(1,3-thiazol-2-yl)carbamate;tert-butyl N-butyl-N-[(1S)-1-[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-2-yl)amino]propyl]carbamate;tert-butyl N-(1-imidazol-1-ylethylidene)carbamate.

Molecular Properties

Compound Name2-[3-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-3-(1,3-thiazol-2-ylamino)propyl]amino]propyl]guanidine;benzyl N-[(2S)-5-(3-chloro-5-ethynyl-4-fluorophenyl)pentan-2-yl]carbamate;tert-butyl N-[(3S)-3-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]-3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-N-(1,3-thiazol-2-yl)carbamate;tert-butyl N-butyl-N-[(1S)-1-[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-2-yl)amino]propyl]carbamate;tert-butyl N-(1-imidazol-1-ylethylidene)carbamate
PubChem CID161212731
Molecular FormulaC152H182Cl3F3IN27O18S3
Molecular Weight3061.76 g/mol
Exact Mass3058.14
IUPAC Name2-[3-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-3-(1,3-thiazol-2-ylamino)propyl]amino]propyl]guanidine;benzyl N-[(2S)-5-(3-chloro-5-ethynyl-4-fluorophenyl)pentan-2-yl]carbamate;tert-butyl N-[(3S)-3-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]-3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-N-(1,3-thiazol-2-yl)carbamate;tert-butyl N-butyl-N-[(1S)-1-[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-2-yl)amino]propyl]carbamate;tert-butyl N-(1-imidazol-1-ylethylidene)carbamate
SMILESC#Cc1cc(CCC[C@H](C)NC(=O)OCc2ccccc2)cc(Cl)c1F.CC(=NC(=O)OC(C)(C)C)n1ccnc1.CCCCN(C(=O)OC(C)(C)C)[C@@H](CCN(C(=O)OC(C)(C)C)c1nccs1)c1ccc(-n2cc(I)c(NC(=O)c3ccccc3)nc2=O)cc1.CCCCN(C(=O)OC(C)(C)C)[C@@H](CCN(C(=O)OC(C)(C)C)c1nccs1)c1ccc(-n2cc3cc(-c4cc(CCC[C@H](C)NC(=O)OCc5ccccc5)cc(Cl)c4F)[nH]c3nc2=O)cc1.C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@H](CCNc5nccs5)NCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C51H61ClFN7O7S.C37H45IN6O6S.C33H40ClFN10OS.C21H21ClFNO2.C10H15N3O2/c1-9-10-25-58(48(63)66-50(3,4)5)42(23-26-59(46-54-24-27-68-46)49(64)67-51(6,7)8)36-19-21-38(22-20-36)60-31-37-30-41(56-44(37)57-45(60)61)39-28-35(29-40(52)43(39)53)18-14-15-33(2)55-47(62)65-32-34-16-12-11-13-17-34;1-8-9-21-42(34(47)49-36(2,3)4)29(19-22-43(33-39-20-23-51-33)35(48)50-37(5,6)7)25-15-17-27(18-16-25)44-24-28(38)30(41-32(44)46)40-31(45)26-13-11-10-12-14-26;1-20(36)4-2-5-21-16-25(29(35)26(34)17-21)28-18-23-19-45(33(46)44-30(23)43-28)24-8-6-22(7-9-24)27(39-11-3-12-40-31(37)38)10-13-41-32-42-14-15-47-32;1-3-18-12-17(13-19(22)20(18)23)11-7-8-15(2)24-21(25)26-14-16-9-5-4-6-10-16;1-8(13-6-5-11-7-13)12-9(14)15-10(2,3)4/h11-13,16-17,19-22,24,27-31,33,42H,9-10,14-15,18,23,25-26,32H2,1-8H3,(H,55,62)(H,56,57,61);10-18,20,23-24,29H,8-9,19,21-22H2,1-7H3,(H,40,41,45,46);6-9,14-20,27,39H,2-5,10-13,36H2,1H3,(H,41,42)(H4,37,38,40)(H,43,44,46);1,4-6,9-10,12-13,15H,7-8,11,14H2,2H3,(H,24,25);5-7H,1-4H3/t33-,42-;29-;20-,27-;15-;/m0000./s1
InChIKeyUWLNCBGTKLNKEB-RLXRAIJUSA-N
XLogP32.91
TPSA569.80 Ų
H-Bond Donors10
H-Bond Acceptors36
Rotatable Bonds53
Heavy Atoms207
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003061.76
LogP ≤ 532.91
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[3-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-3-(1,3-thiazol-2-ylamino)propyl]amino]propyl]guanidine;benzyl N-[(2S)-5-(3-chloro-5-ethynyl-4-fluorophenyl)pentan-2-yl]carbamate;tert-butyl N-[(3S)-3-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]-3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-N-(1,3-thiazol-2-yl)carbamate;tert-butyl N-butyl-N-[(1S)-1-[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-2-yl)amino]propyl]carbamate;tert-butyl N-(1-imidazol-1-ylethylidene)carbamate with MolForge

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Related Compounds

2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(1H-imidazol-2-ylamino)butyl]guanidine;tert-butyl 2-[[(2R)-2-[[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]methoxy]pentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-1-carboxylate;tert-butyl 2-[[(2R)-2-[[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]pentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-1-carboxylate;1-chloro-3-ethynyl-2-fluoro-5-(4-methylpentyl)benzene;methane
CID 162082666
2-amino-N'-[3-[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]butylamino]propyl]-3-hydroxypropanimidamide
CID 145398326
N'-[3-[[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methoxyethyl]amino]propyl]ethanimidamide
CID 145398274
tert-butyl N-[(1S)-1-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-butylcarbamate
CID 90210589
2-[(3S)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-5-(1,3-thiazol-2-yl)pentyl]guanidine
CID 122428652
tert-butyl N-[(1S)-1-[4-[6-[4-ethyl-6-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-2-pyridinyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 71140840
3-amino-6-[3-[3-[4-[1-[3-(1-aminoethylideneamino)propylamino]butyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]hexanamide
CID 145398112
2-[(3R)-1-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]-5-hydroxypentan-3-yl]guanidine
CID 122428566
2-[3-[1-[5-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]butylamino]propyl]guanidine
CID 145398413
2-[(3R)-3-amino-3-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]propyl]guanidine
CID 122428143
tert-butyl N-(3-aminopropyl)-N-[(1S)-1-[4-[2-oxo-6-[6-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-4-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]carbamate
CID 71137117
N'-[3-[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]butylamino]propyl]ethanimidamide
CID 145398168

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-3-(1,3-thiazol-2-ylamino)propyl]amino]propyl]guanidine;benzyl N-[(2S)-5-(3-chloro-5-ethynyl-4-fluorophenyl)pentan-2-yl]carbamate;tert-butyl N-[(3S)-3-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]-3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-N-(1,3-thiazol-2-yl)carbamate;tert-butyl N-butyl-N-[(1S)-1-[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-2-yl)amino]propyl]carbamate;tert-butyl N-(1-imidazol-1-ylethylidene)carbamate?
The IUPAC name of 2-[3-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-3-(1,3-thiazol-2-ylamino)propyl]amino]propyl]guanidine;benzyl N-[(2S)-5-(3-chloro-5-ethynyl-4-fluorophenyl)pentan-2-yl]carbamate;tert-butyl N-[(3S)-3-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]-3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-N-(1,3-thiazol-2-yl)carbamate;tert-butyl N-butyl-N-[(1S)-1-[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-2-yl)amino]propyl]carbamate;tert-butyl N-(1-imidazol-1-ylethylidene)carbamate (CID 161212731) is 2-[3-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-3-(1,3-thiazol-2-ylamino)propyl]amino]propyl]guanidine;benzyl N-[(2S)-5-(3-chloro-5-ethynyl-4-fluorophenyl)pentan-2-yl]carbamate;tert-butyl N-[(3S)-3-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]-3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-N-(1,3-thiazol-2-yl)carbamate;tert-butyl N-butyl-N-[(1S)-1-[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-2-yl)amino]propyl]carbamate;tert-butyl N-(1-imidazol-1-ylethylidene)carbamate.
What is the SMILES notation for 2-[3-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-3-(1,3-thiazol-2-ylamino)propyl]amino]propyl]guanidine;benzyl N-[(2S)-5-(3-chloro-5-ethynyl-4-fluorophenyl)pentan-2-yl]carbamate;tert-butyl N-[(3S)-3-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]-3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-N-(1,3-thiazol-2-yl)carbamate;tert-butyl N-butyl-N-[(1S)-1-[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-2-yl)amino]propyl]carbamate;tert-butyl N-(1-imidazol-1-ylethylidene)carbamate?
The canonical SMILES for 2-[3-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-3-(1,3-thiazol-2-ylamino)propyl]amino]propyl]guanidine;benzyl N-[(2S)-5-(3-chloro-5-ethynyl-4-fluorophenyl)pentan-2-yl]carbamate;tert-butyl N-[(3S)-3-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]-3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-N-(1,3-thiazol-2-yl)carbamate;tert-butyl N-butyl-N-[(1S)-1-[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-2-yl)amino]propyl]carbamate;tert-butyl N-(1-imidazol-1-ylethylidene)carbamate is C#Cc1cc(CCC[C@H](C)NC(=O)OCc2ccccc2)cc(Cl)c1F.CC(=NC(=O)OC(C)(C)C)n1ccnc1.CCCCN(C(=O)OC(C)(C)C)[C@@H](CCN(C(=O)OC(C)(C)C)c1nccs1)c1ccc(-n2cc(I)c(NC(=O)c3ccccc3)nc2=O)cc1.CCCCN(C(=O)OC(C)(C)C)[C@@H](CCN(C(=O)OC(C)(C)C)c1nccs1)c1ccc(-n2cc3cc(-c4cc(CCC[C@H](C)NC(=O)OCc5ccccc5)cc(Cl)c4F)[nH]c3nc2=O)cc1.C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@H](CCNc5nccs5)NCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c1.
What is the InChIKey of 2-[3-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-3-(1,3-thiazol-2-ylamino)propyl]amino]propyl]guanidine;benzyl N-[(2S)-5-(3-chloro-5-ethynyl-4-fluorophenyl)pentan-2-yl]carbamate;tert-butyl N-[(3S)-3-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]-3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-N-(1,3-thiazol-2-yl)carbamate;tert-butyl N-butyl-N-[(1S)-1-[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-2-yl)amino]propyl]carbamate;tert-butyl N-(1-imidazol-1-ylethylidene)carbamate?
The InChIKey is UWLNCBGTKLNKEB-RLXRAIJUSA-N. The full InChI is InChI=1S/C51H61ClFN7O7S.C37H45IN6O6S.C33H40ClFN10OS.C21H21ClFNO2.C10H15N3O2/c1-9-10-25-58(48(63)66-50(3,4)5)42(23-26-59(46-54-24-27-68-46)49(64)67-51(6,7)8)36-19-21-38(22-20-36)60-31-37-30-41(56-44(37)57-45(60)61)39-28-35(29-40(52)43(39)53)18-14-15-33(2)55-47(62)65-32-34-16-12-11-13-17-34;1-8-9-21-42(34(47)49-36(2,3)4)29(19-22-43(33-39-20-23-51-33)35(48)50-37(5,6)7)25-15-17-27(18-16-25)44-24-28(38)30(41-32(44)46)40-31(45)26-13-11-10-12-14-26;1-20(36)4-2-5-21-16-25(29(35)26(34)17-21)28-18-23-19-45(33(46)44-30(23)43-28)24-8-6-22(7-9-24)27(39-11-3-12-40-31(37)38)10-13-41-32-42-14-15-47-32;1-3-18-12-17(13-19(22)20(18)23)11-7-8-15(2)24-21(25)26-14-16-9-5-4-6-10-16;1-8(13-6-5-11-7-13)12-9(14)15-10(2,3)4/h11-13,16-17,19-22,24,27-31,33,42H,9-10,14-15,18,23,25-26,32H2,1-8H3,(H,55,62)(H,56,57,61);10-18,20,23-24,29H,8-9,19,21-22H2,1-7H3,(H,40,41,45,46);6-9,14-20,27,39H,2-5,10-13,36H2,1H3,(H,41,42)(H4,37,38,40)(H,43,44,46);1,4-6,9-10,12-13,15H,7-8,11,14H2,2H3,(H,24,25);5-7H,1-4H3/t33-,42-;29-;20-,27-;15-;/m0000./s1.
What are the key properties of 2-[3-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-3-(1,3-thiazol-2-ylamino)propyl]amino]propyl]guanidine;benzyl N-[(2S)-5-(3-chloro-5-ethynyl-4-fluorophenyl)pentan-2-yl]carbamate;tert-butyl N-[(3S)-3-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]-3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-N-(1,3-thiazol-2-yl)carbamate;tert-butyl N-butyl-N-[(1S)-1-[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-2-yl)amino]propyl]carbamate;tert-butyl N-(1-imidazol-1-ylethylidene)carbamate?
2-[3-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-3-(1,3-thiazol-2-ylamino)propyl]amino]propyl]guanidine;benzyl N-[(2S)-5-(3-chloro-5-ethynyl-4-fluorophenyl)pentan-2-yl]carbamate;tert-butyl N-[(3S)-3-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]-3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-N-(1,3-thiazol-2-yl)carbamate;tert-butyl N-butyl-N-[(1S)-1-[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-2-yl)amino]propyl]carbamate;tert-butyl N-(1-imidazol-1-ylethylidene)carbamate has a molecular weight of 3061.76 g/mol, XLogP of 32.91, 53 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-3-(1,3-thiazol-2-ylamino)propyl]amino]propyl]guanidine;benzyl N-[(2S)-5-(3-chloro-5-ethynyl-4-fluorophenyl)pentan-2-yl]carbamate;tert-butyl N-[(3S)-3-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]-3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-N-(1,3-thiazol-2-yl)carbamate;tert-butyl N-butyl-N-[(1S)-1-[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-2-yl)amino]propyl]carbamate;tert-butyl N-(1-imidazol-1-ylethylidene)carbamate is sourced from PubChem (CID 161212731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).