(2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide;(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoylsulfamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;iron;(2S)-2-[[2-[3-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-oxoimidazolidin-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;(2S)-2-[[2-[4-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;bis(N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide)

C245H264F8FeN28O39S2 — CID 162294308

IUPAC(2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide;(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoylsulfamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;iron;(2S)-2-[[2-[3-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-oxoimidazolidin-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;(2S)-2-[[2-[4-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;bis(N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide)
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2cccc(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)C(=O)N(C)c3ccc(OC)cc3)c2)cc1.COc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)NS(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2ccc(OC)cc2)cc1.COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCC2)cc1.COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCC2)cc1.COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)c3ccc(OC)cc3)C2=O)cc1.COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)Cc2ccc(CC(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)c3ccc(OC)cc3)cc2)cc1.COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)NS(=O)(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N(C)c2ccc(OC)cc2)cc1.[Fe]
InChIInChI=1S/C44H42F4N4O6.C44H46N4O6.C41H46N6O7.2C35H37F2N5O7S.2C23H28N2O3.Fe/c1-51(35-8-12-37(57-3)13-9-35)43(55)39(21-29-17-31(45)25-32(46)18-29)49-41(53)23-27-6-5-7-28(16-27)24-42(54)50-40(22-30-19-33(47)26-34(48)20-30)44(56)52(2)36-10-14-38(58-4)15-11-36;1-47(35-19-23-37(53-3)24-20-35)43(51)39(27-31-11-7-5-8-12-31)45-41(49)29-33-15-17-34(18-16-33)30-42(50)46-40(28-32-13-9-6-10-14-32)44(52)48(2)36-21-25-38(54-4)26-22-36;1-44(31-15-19-33(53-3)20-16-31)39(50)35(25-29-11-7-5-8-12-29)42-37(48)27-46-23-24-47(41(46)52)28-38(49)43-36(26-30-13-9-6-10-14-30)40(51)45(2)32-17-21-34(54-4)22-18-32;1-41(27-10-14-29(48-3)15-11-27)33(43)31(21-24-18-25(36)22-26(37)19-24)38-35(45)40-50(46,47)39-32(20-23-8-6-5-7-9-23)34(44)42(2)28-12-16-30(49-4)17-13-28;1-41(27-10-14-29(48-3)15-11-27)33(43)31(20-23-8-6-5-7-9-23)38-35(45)40-50(46,47)39-32(21-24-18-25(36)22-26(37)19-24)34(44)42(2)28-12-16-30(49-4)17-13-28;2*1-25(19-12-14-20(28-2)15-13-19)23(27)21(16-17-8-4-3-5-9-17)24-22(26)18-10-6-7-11-18;/h5-20,25-26,39-40H,21-24H2,1-4H3,(H,49,53)(H,50,54);5-26,39-40H,27-30H2,1-4H3,(H,45,49)(H,46,50);5-22,35-36H,23-28H2,1-4H3,(H,42,48)(H,43,49);2*5-19,22,31-32,39H,20-21H2,1-4H3,(H2,38,40,45);2*3-5,8-9,12-15,18,21H,6-7,10-11,16H2,1-2H3,(H,24,26);/t2*39-,40-;35-,36-;2*31-,32-;2*21-;/m0000000./s1
InChIKeyCEQYLNKBIIKJRF-LNPMHFGOSA-N
MW4496.93 g/mol
LogP30.30
Rot. Bonds90

About (2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide;(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoylsulfamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;iron;(2S)-2-[[2-[3-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-oxoimidazolidin-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;(2S)-2-[[2-[4-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;bis(N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide)

(2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide;(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoylsulfamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;iron;(2S)-2-[[2-[3-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-oxoimidazolidin-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;(2S)-2-[[2-[4-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;bis(N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide) (PubChem CID 162294308) has the molecular formula C245H264F8FeN28O39S2 and a molecular weight of 4496.93 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide;(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoylsulfamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;iron;(2S)-2-[[2-[3-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-oxoimidazolidin-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;(2S)-2-[[2-[4-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;bis(N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide).

Molecular Properties

Compound Name(2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide;(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoylsulfamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;iron;(2S)-2-[[2-[3-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-oxoimidazolidin-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;(2S)-2-[[2-[4-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;bis(N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide)
PubChem CID162294308
Molecular FormulaC245H264F8FeN28O39S2
Molecular Weight4496.93 g/mol
Exact Mass4493.82
IUPAC Name(2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide;(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoylsulfamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;iron;(2S)-2-[[2-[3-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-oxoimidazolidin-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;(2S)-2-[[2-[4-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;bis(N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide)
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2cccc(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)C(=O)N(C)c3ccc(OC)cc3)c2)cc1.COc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)NS(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2ccc(OC)cc2)cc1.COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCC2)cc1.COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCC2)cc1.COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)c3ccc(OC)cc3)C2=O)cc1.COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)Cc2ccc(CC(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)c3ccc(OC)cc3)cc2)cc1.COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)NS(=O)(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N(C)c2ccc(OC)cc2)cc1.[Fe]
InChIInChI=1S/C44H42F4N4O6.C44H46N4O6.C41H46N6O7.2C35H37F2N5O7S.2C23H28N2O3.Fe/c1-51(35-8-12-37(57-3)13-9-35)43(55)39(21-29-17-31(45)25-32(46)18-29)49-41(53)23-27-6-5-7-28(16-27)24-42(54)50-40(22-30-19-33(47)26-34(48)20-30)44(56)52(2)36-10-14-38(58-4)15-11-36;1-47(35-19-23-37(53-3)24-20-35)43(51)39(27-31-11-7-5-8-12-31)45-41(49)29-33-15-17-34(18-16-33)30-42(50)46-40(28-32-13-9-6-10-14-32)44(52)48(2)36-21-25-38(54-4)26-22-36;1-44(31-15-19-33(53-3)20-16-31)39(50)35(25-29-11-7-5-8-12-29)42-37(48)27-46-23-24-47(41(46)52)28-38(49)43-36(26-30-13-9-6-10-14-30)40(51)45(2)32-17-21-34(54-4)22-18-32;1-41(27-10-14-29(48-3)15-11-27)33(43)31(21-24-18-25(36)22-26(37)19-24)38-35(45)40-50(46,47)39-32(20-23-8-6-5-7-9-23)34(44)42(2)28-12-16-30(49-4)17-13-28;1-41(27-10-14-29(48-3)15-11-27)33(43)31(20-23-8-6-5-7-9-23)38-35(45)40-50(46,47)39-32(21-24-18-25(36)22-26(37)19-24)34(44)42(2)28-12-16-30(49-4)17-13-28;2*1-25(19-12-14-20(28-2)15-13-19)23(27)21(16-17-8-4-3-5-9-17)24-22(26)18-10-6-7-11-18;/h5-20,25-26,39-40H,21-24H2,1-4H3,(H,49,53)(H,50,54);5-26,39-40H,27-30H2,1-4H3,(H,45,49)(H,46,50);5-22,35-36H,23-28H2,1-4H3,(H,42,48)(H,43,49);2*5-19,22,31-32,39H,20-21H2,1-4H3,(H2,38,40,45);2*3-5,8-9,12-15,18,21H,6-7,10-11,16H2,1-2H3,(H,24,26);/t2*39-,40-;35-,36-;2*31-,32-;2*21-;/m0000000./s1
InChIKeyCEQYLNKBIIKJRF-LNPMHFGOSA-N
XLogP30.30
TPSA785.43 Ų
H-Bond Donors14
H-Bond Acceptors39
Rotatable Bonds90
Heavy Atoms323
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004496.93
LogP ≤ 530.30
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1039

Analyze (2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide;(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoylsulfamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;iron;(2S)-2-[[2-[3-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-oxoimidazolidin-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;(2S)-2-[[2-[4-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;bis(N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide) with MolForge

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Related Compounds

N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide
CID 134344790
(2S)-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methyl-2-[(2-naphthalen-2-ylacetyl)amino]propanamide
CID 175228171
cis-(1R,3S)-1-N,3-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentane-1,3-dicarboxamide
CID 122647183
3-(3,5-difluorophenyl)-2-[(2-fluorophenyl)sulfonylcarbamoylamino]-N-(4-methoxyphenyl)-N-methylpropanamide
CID 118037987
(2S)-2-[[(2S)-1-(3-fluoro-N,5-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]sulfamoylcarbamoylamino]-N-(3-fluoro-5-methylphenyl)-N-methyl-3-phenylpropanamide;sulfane
CID 162122650
(2S)-2-[3-[4-[3-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]piperazin-1-yl]propanoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 122647587
(2S)-N-(4-methoxyphenyl)-2-[[(3-methoxyphenyl)-methylsulfamoyl]carbamoylamino]-N-methyl-3-phenylpropanamide
CID 122648437
(2S)-N-(4-methoxyphenyl)-N-methyl-2-(naphthalen-2-ylsulfamoylcarbamoylamino)-3-phenylpropanamide
CID 122648220
N-(4-methoxyphenyl)-2-[[(4-methoxyphenyl)-methylsulfamoyl]carbamoylamino]-N-methyl-3-phenylpropanamide
CID 134378241
N'-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]propanediamide
CID 134344773
N-[(2S)-1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 71999049
(2S)-2-[[2-[4-chloro-3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-oxobenzimidazol-1-yl]acetyl]amino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methylpropanamide
CID 122647111

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide;(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoylsulfamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;iron;(2S)-2-[[2-[3-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-oxoimidazolidin-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;(2S)-2-[[2-[4-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;bis(N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide)?
The IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide;(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoylsulfamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;iron;(2S)-2-[[2-[3-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-oxoimidazolidin-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;(2S)-2-[[2-[4-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;bis(N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide) (CID 162294308) is (2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide;(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoylsulfamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;iron;(2S)-2-[[2-[3-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-oxoimidazolidin-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;(2S)-2-[[2-[4-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;bis(N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide).
What is the SMILES notation for (2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide;(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoylsulfamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;iron;(2S)-2-[[2-[3-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-oxoimidazolidin-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;(2S)-2-[[2-[4-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;bis(N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide)?
The canonical SMILES for (2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide;(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoylsulfamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;iron;(2S)-2-[[2-[3-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-oxoimidazolidin-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;(2S)-2-[[2-[4-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;bis(N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide) is COc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2cccc(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)C(=O)N(C)c3ccc(OC)cc3)c2)cc1.COc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)NS(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2ccc(OC)cc2)cc1.COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCC2)cc1.COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCC2)cc1.COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)c3ccc(OC)cc3)C2=O)cc1.COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)Cc2ccc(CC(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)c3ccc(OC)cc3)cc2)cc1.COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)NS(=O)(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N(C)c2ccc(OC)cc2)cc1.[Fe].
What is the InChIKey of (2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide;(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoylsulfamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;iron;(2S)-2-[[2-[3-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-oxoimidazolidin-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;(2S)-2-[[2-[4-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;bis(N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide)?
The InChIKey is CEQYLNKBIIKJRF-LNPMHFGOSA-N. The full InChI is InChI=1S/C44H42F4N4O6.C44H46N4O6.C41H46N6O7.2C35H37F2N5O7S.2C23H28N2O3.Fe/c1-51(35-8-12-37(57-3)13-9-35)43(55)39(21-29-17-31(45)25-32(46)18-29)49-41(53)23-27-6-5-7-28(16-27)24-42(54)50-40(22-30-19-33(47)26-34(48)20-30)44(56)52(2)36-10-14-38(58-4)15-11-36;1-47(35-19-23-37(53-3)24-20-35)43(51)39(27-31-11-7-5-8-12-31)45-41(49)29-33-15-17-34(18-16-33)30-42(50)46-40(28-32-13-9-6-10-14-32)44(52)48(2)36-21-25-38(54-4)26-22-36;1-44(31-15-19-33(53-3)20-16-31)39(50)35(25-29-11-7-5-8-12-29)42-37(48)27-46-23-24-47(41(46)52)28-38(49)43-36(26-30-13-9-6-10-14-30)40(51)45(2)32-17-21-34(54-4)22-18-32;1-41(27-10-14-29(48-3)15-11-27)33(43)31(21-24-18-25(36)22-26(37)19-24)38-35(45)40-50(46,47)39-32(20-23-8-6-5-7-9-23)34(44)42(2)28-12-16-30(49-4)17-13-28;1-41(27-10-14-29(48-3)15-11-27)33(43)31(20-23-8-6-5-7-9-23)38-35(45)40-50(46,47)39-32(21-24-18-25(36)22-26(37)19-24)34(44)42(2)28-12-16-30(49-4)17-13-28;2*1-25(19-12-14-20(28-2)15-13-19)23(27)21(16-17-8-4-3-5-9-17)24-22(26)18-10-6-7-11-18;/h5-20,25-26,39-40H,21-24H2,1-4H3,(H,49,53)(H,50,54);5-26,39-40H,27-30H2,1-4H3,(H,45,49)(H,46,50);5-22,35-36H,23-28H2,1-4H3,(H,42,48)(H,43,49);2*5-19,22,31-32,39H,20-21H2,1-4H3,(H2,38,40,45);2*3-5,8-9,12-15,18,21H,6-7,10-11,16H2,1-2H3,(H,24,26);/t2*39-,40-;35-,36-;2*31-,32-;2*21-;/m0000000./s1.
What are the key properties of (2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide;(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoylsulfamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;iron;(2S)-2-[[2-[3-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-oxoimidazolidin-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;(2S)-2-[[2-[4-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;bis(N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide)?
(2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide;(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoylsulfamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;iron;(2S)-2-[[2-[3-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-oxoimidazolidin-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;(2S)-2-[[2-[4-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;bis(N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide) has a molecular weight of 4496.93 g/mol, XLogP of 30.30, 90 rotatable bonds, 14 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide;(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoylsulfamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;iron;(2S)-2-[[2-[3-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-oxoimidazolidin-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;(2S)-2-[[2-[4-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;bis(N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide) is sourced from PubChem (CID 162294308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).