4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2R,5S)-2-(2-amino-2-oxoethyl)-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2R,5S)-2-(hydroxymethyl)-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;(4R)-8-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-5-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-5-oxo-4-(5-oxohexanoylamino)octanoic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-5-[[(2S)-2-[methyl(6-oxoheptyl)amino]propanoyl]amino]-4-oxohexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-(5-oxohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane

C286H386F10N44O70 — CID 157085078

IUPAC4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2R,5S)-2-(2-amino-2-oxoethyl)-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2R,5S)-2-(hydroxymethyl)-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;(4R)-8-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-5-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-5-oxo-4-(5-oxohexanoylamino)octanoic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-5-[[(2S)-2-[methyl(6-oxoheptyl)amino]propanoyl]amino]-4-oxohexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-(5-oxohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane
SMILESCC.CC.CC(=O)CCCC(=O)N[C@@H](C)C(=O)C[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCC(=O)N[C@H](CCC(=O)O)C(=O)O.CC(=O)CCCCCN(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)C[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCC(=O)N[C@H](CCC(=O)O)C(=O)O.COCCOCCOCC(=O)N[C@@H](C)C(=O)C[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCCC(=O)[C@@H](CCC(=O)O)NC(=O)CCCC(C)=O.C[C@H](NC(=O)Cc1ccncc1)C(=O)C[C@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCCC(=O)CNC(=O)CCC(=O)O.C[C@H](NC(=O)Cc1ccncc1)C(=O)C[C@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCCC(=O)CNC(=O)CCC(=O)O
InChIInChI=1S/C60H84F2N8O16.C58H81F2N9O14.C56H70F2N10O13.C55H69F2N9O13.C53H70F2N8O14.2C2H6/c1-37(29-50(74)39(3)65-53(77)36-86-28-27-85-26-25-84-7)57(81)68-47(32-51(63)75)59(83)67-46(58(82)64-23-12-16-49(73)45(20-21-55(79)80)66-52(76)17-11-13-38(2)72)22-24-70(54(78)35-71)56(60(4,5)6)48-30-41(43-31-42(61)18-19-44(43)62)34-69(48)33-40-14-9-8-10-15-40;1-34(27-47(72)36(3)63-54(79)37(4)67(8)25-14-10-11-15-35(2)71)53(78)66-45(30-48(61)73)56(81)65-43(55(80)62-24-22-49(74)64-44(57(82)83)20-21-51(76)77)23-26-69(50(75)33-70)52(58(5,6)7)46-28-39(41-29-40(59)18-19-42(41)60)32-68(46)31-38-16-12-9-13-17-38;1-33(64-49(75)23-34-16-20-61-21-17-34)45(71)25-36(26-46(59)72)53(79)66-43(28-47(60)73)55(81)65-42(54(80)62-19-8-11-39(70)29-63-48(74)14-15-51(77)78)18-22-68(50(76)32-69)52(56(2,3)4)44-24-37(40-27-38(57)12-13-41(40)58)31-67(44)30-35-9-6-5-7-10-35;1-33(62-48(73)23-34-16-20-59-21-17-34)45(70)25-37(31-67)52(77)64-43(27-46(58)71)54(79)63-42(53(78)60-19-8-11-39(69)28-61-47(72)14-15-50(75)76)18-22-66(49(74)32-68)51(55(2,3)4)44-24-36(40-26-38(56)12-13-41(40)57)30-65(44)29-35-9-6-5-7-10-35;1-30(23-42(66)32(3)58-44(68)14-10-11-31(2)65)49(73)61-40(26-43(56)67)51(75)60-38(50(74)57-21-19-45(69)59-39(52(76)77)17-18-47(71)72)20-22-63(46(70)29-64)48(53(4,5)6)41-24-34(36-25-35(54)15-16-37(36)55)28-62(41)27-33-12-8-7-9-13-33;2*1-2/h8-10,14-15,18-19,30-31,34,37,39,45-47,56,71H,11-13,16-17,20-29,32-33,35-36H2,1-7H3,(H2,63,75)(H,64,82)(H,65,77)(H,66,76)(H,67,83)(H,68,81)(H,79,80);9,12-13,16-19,28-29,32,34,36-37,43-45,52,70H,10-11,14-15,20-27,30-31,33H2,1-8H3,(H2,61,73)(H,62,80)(H,63,79)(H,64,74)(H,65,81)(H,66,78)(H,76,77)(H,82,83);5-7,9-10,12-13,16-17,20-21,24,27,31,33,36,42-43,52,69H,8,11,14-15,18-19,22-23,25-26,28-30,32H2,1-4H3,(H2,59,72)(H2,60,73)(H,62,80)(H,63,74)(H,64,75)(H,65,81)(H,66,79)(H,77,78);5-7,9-10,12-13,16-17,20-21,24,26,30,33,37,42-43,51,67-68H,8,11,14-15,18-19,22-23,25,27-29,31-32H2,1-4H3,(H2,58,71)(H,60,78)(H,61,72)(H,62,73)(H,63,79)(H,64,77)(H,75,76);7-9,12-13,15-16,24-25,28,30,32,38-40,48,64H,10-11,14,17-23,26-27,29H2,1-6H3,(H2,56,67)(H,57,74)(H,58,68)(H,59,69)(H,60,75)(H,61,73)(H,71,72)(H,76,77);2*1-2H3/t37-,39-,45+,46-,47-,56-;34-,36-,37-,43-,44+,45-,52-;33-,36+,42-,43-,52-;33-,37+,42-,43-,51-;30-,32-,38-,39+,40-,48-;;/m00000../s1
InChIKeyADZNIXRNWSZXAE-YONLSHJZSA-N
MW5750.45 g/mol
LogP14.04
Rot. Bonds174

About 4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2R,5S)-2-(2-amino-2-oxoethyl)-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2R,5S)-2-(hydroxymethyl)-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;(4R)-8-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-5-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-5-oxo-4-(5-oxohexanoylamino)octanoic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-5-[[(2S)-2-[methyl(6-oxoheptyl)amino]propanoyl]amino]-4-oxohexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-(5-oxohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane

4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2R,5S)-2-(2-amino-2-oxoethyl)-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2R,5S)-2-(hydroxymethyl)-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;(4R)-8-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-5-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-5-oxo-4-(5-oxohexanoylamino)octanoic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-5-[[(2S)-2-[methyl(6-oxoheptyl)amino]propanoyl]amino]-4-oxohexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-(5-oxohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane (PubChem CID 157085078) has the molecular formula C286H386F10N44O70 and a molecular weight of 5750.45 g/mol. Its IUPAC name is 4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2R,5S)-2-(2-amino-2-oxoethyl)-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2R,5S)-2-(hydroxymethyl)-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;(4R)-8-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-5-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-5-oxo-4-(5-oxohexanoylamino)octanoic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-5-[[(2S)-2-[methyl(6-oxoheptyl)amino]propanoyl]amino]-4-oxohexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-(5-oxohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane.

Molecular Properties

Compound Name4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2R,5S)-2-(2-amino-2-oxoethyl)-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2R,5S)-2-(hydroxymethyl)-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;(4R)-8-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-5-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-5-oxo-4-(5-oxohexanoylamino)octanoic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-5-[[(2S)-2-[methyl(6-oxoheptyl)amino]propanoyl]amino]-4-oxohexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-(5-oxohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane
PubChem CID157085078
Molecular FormulaC286H386F10N44O70
Molecular Weight5750.45 g/mol
Exact Mass5746.78
IUPAC Name4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2R,5S)-2-(2-amino-2-oxoethyl)-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2R,5S)-2-(hydroxymethyl)-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;(4R)-8-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-5-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-5-oxo-4-(5-oxohexanoylamino)octanoic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-5-[[(2S)-2-[methyl(6-oxoheptyl)amino]propanoyl]amino]-4-oxohexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-(5-oxohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane
SMILESCC.CC.CC(=O)CCCC(=O)N[C@@H](C)C(=O)C[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCC(=O)N[C@H](CCC(=O)O)C(=O)O.CC(=O)CCCCCN(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)C[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCC(=O)N[C@H](CCC(=O)O)C(=O)O.COCCOCCOCC(=O)N[C@@H](C)C(=O)C[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCCC(=O)[C@@H](CCC(=O)O)NC(=O)CCCC(C)=O.C[C@H](NC(=O)Cc1ccncc1)C(=O)C[C@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCCC(=O)CNC(=O)CCC(=O)O.C[C@H](NC(=O)Cc1ccncc1)C(=O)C[C@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCCC(=O)CNC(=O)CCC(=O)O
InChIInChI=1S/C60H84F2N8O16.C58H81F2N9O14.C56H70F2N10O13.C55H69F2N9O13.C53H70F2N8O14.2C2H6/c1-37(29-50(74)39(3)65-53(77)36-86-28-27-85-26-25-84-7)57(81)68-47(32-51(63)75)59(83)67-46(58(82)64-23-12-16-49(73)45(20-21-55(79)80)66-52(76)17-11-13-38(2)72)22-24-70(54(78)35-71)56(60(4,5)6)48-30-41(43-31-42(61)18-19-44(43)62)34-69(48)33-40-14-9-8-10-15-40;1-34(27-47(72)36(3)63-54(79)37(4)67(8)25-14-10-11-15-35(2)71)53(78)66-45(30-48(61)73)56(81)65-43(55(80)62-24-22-49(74)64-44(57(82)83)20-21-51(76)77)23-26-69(50(75)33-70)52(58(5,6)7)46-28-39(41-29-40(59)18-19-42(41)60)32-68(46)31-38-16-12-9-13-17-38;1-33(64-49(75)23-34-16-20-61-21-17-34)45(71)25-36(26-46(59)72)53(79)66-43(28-47(60)73)55(81)65-42(54(80)62-19-8-11-39(70)29-63-48(74)14-15-51(77)78)18-22-68(50(76)32-69)52(56(2,3)4)44-24-37(40-27-38(57)12-13-41(40)58)31-67(44)30-35-9-6-5-7-10-35;1-33(62-48(73)23-34-16-20-59-21-17-34)45(70)25-37(31-67)52(77)64-43(27-46(58)71)54(79)63-42(53(78)60-19-8-11-39(69)28-61-47(72)14-15-50(75)76)18-22-66(49(74)32-68)51(55(2,3)4)44-24-36(40-26-38(56)12-13-41(40)57)30-65(44)29-35-9-6-5-7-10-35;1-30(23-42(66)32(3)58-44(68)14-10-11-31(2)65)49(73)61-40(26-43(56)67)51(75)60-38(50(74)57-21-19-45(69)59-39(52(76)77)17-18-47(71)72)20-22-63(46(70)29-64)48(53(4,5)6)41-24-34(36-25-35(54)15-16-37(36)55)28-62(41)27-33-12-8-7-9-13-33;2*1-2/h8-10,14-15,18-19,30-31,34,37,39,45-47,56,71H,11-13,16-17,20-29,32-33,35-36H2,1-7H3,(H2,63,75)(H,64,82)(H,65,77)(H,66,76)(H,67,83)(H,68,81)(H,79,80);9,12-13,16-19,28-29,32,34,36-37,43-45,52,70H,10-11,14-15,20-27,30-31,33H2,1-8H3,(H2,61,73)(H,62,80)(H,63,79)(H,64,74)(H,65,81)(H,66,78)(H,76,77)(H,82,83);5-7,9-10,12-13,16-17,20-21,24,27,31,33,36,42-43,52,69H,8,11,14-15,18-19,22-23,25-26,28-30,32H2,1-4H3,(H2,59,72)(H2,60,73)(H,62,80)(H,63,74)(H,64,75)(H,65,81)(H,66,79)(H,77,78);5-7,9-10,12-13,16-17,20-21,24,26,30,33,37,42-43,51,67-68H,8,11,14-15,18-19,22-23,25,27-29,31-32H2,1-4H3,(H2,58,71)(H,60,78)(H,61,72)(H,62,73)(H,63,79)(H,64,77)(H,75,76);7-9,12-13,15-16,24-25,28,30,32,38-40,48,64H,10-11,14,17-23,26-27,29H2,1-6H3,(H2,56,67)(H,57,74)(H,58,68)(H,59,69)(H,60,75)(H,61,73)(H,71,72)(H,76,77);2*1-2H3/t37-,39-,45+,46-,47-,56-;34-,36-,37-,43-,44+,45-,52-;33-,36+,42-,43-,52-;33-,37+,42-,43-,51-;30-,32-,38-,39+,40-,48-;;/m00000../s1
InChIKeyADZNIXRNWSZXAE-YONLSHJZSA-N
XLogP14.04
TPSA1739.20 Ų
H-Bond Donors44
H-Bond Acceptors71
Rotatable Bonds174
Heavy Atoms410
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005750.45
LogP ≤ 514.04
H-Bond Donors ≤ 544
H-Bond Acceptors ≤ 1071

Analyze 4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2R,5S)-2-(2-amino-2-oxoethyl)-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2R,5S)-2-(hydroxymethyl)-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;(4R)-8-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-5-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-5-oxo-4-(5-oxohexanoylamino)octanoic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-5-[[(2S)-2-[methyl(6-oxoheptyl)amino]propanoyl]amino]-4-oxohexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-(5-oxohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane with MolForge

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What is the IUPAC name of 4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2R,5S)-2-(2-amino-2-oxoethyl)-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2R,5S)-2-(hydroxymethyl)-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;(4R)-8-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-5-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-5-oxo-4-(5-oxohexanoylamino)octanoic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-5-[[(2S)-2-[methyl(6-oxoheptyl)amino]propanoyl]amino]-4-oxohexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-(5-oxohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane?
The IUPAC name of 4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2R,5S)-2-(2-amino-2-oxoethyl)-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2R,5S)-2-(hydroxymethyl)-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;(4R)-8-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-5-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-5-oxo-4-(5-oxohexanoylamino)octanoic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-5-[[(2S)-2-[methyl(6-oxoheptyl)amino]propanoyl]amino]-4-oxohexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-(5-oxohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane (CID 157085078) is 4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2R,5S)-2-(2-amino-2-oxoethyl)-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2R,5S)-2-(hydroxymethyl)-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;(4R)-8-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-5-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-5-oxo-4-(5-oxohexanoylamino)octanoic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-5-[[(2S)-2-[methyl(6-oxoheptyl)amino]propanoyl]amino]-4-oxohexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-(5-oxohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane.
What is the SMILES notation for 4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2R,5S)-2-(2-amino-2-oxoethyl)-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2R,5S)-2-(hydroxymethyl)-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;(4R)-8-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-5-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-5-oxo-4-(5-oxohexanoylamino)octanoic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-5-[[(2S)-2-[methyl(6-oxoheptyl)amino]propanoyl]amino]-4-oxohexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-(5-oxohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane?
The canonical SMILES for 4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2R,5S)-2-(2-amino-2-oxoethyl)-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2R,5S)-2-(hydroxymethyl)-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;(4R)-8-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-5-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-5-oxo-4-(5-oxohexanoylamino)octanoic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-5-[[(2S)-2-[methyl(6-oxoheptyl)amino]propanoyl]amino]-4-oxohexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-(5-oxohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane is CC.CC.CC(=O)CCCC(=O)N[C@@H](C)C(=O)C[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCC(=O)N[C@H](CCC(=O)O)C(=O)O.CC(=O)CCCCCN(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)C[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCC(=O)N[C@H](CCC(=O)O)C(=O)O.COCCOCCOCC(=O)N[C@@H](C)C(=O)C[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCCC(=O)[C@@H](CCC(=O)O)NC(=O)CCCC(C)=O.C[C@H](NC(=O)Cc1ccncc1)C(=O)C[C@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCCC(=O)CNC(=O)CCC(=O)O.C[C@H](NC(=O)Cc1ccncc1)C(=O)C[C@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCCC(=O)CNC(=O)CCC(=O)O.
What is the InChIKey of 4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2R,5S)-2-(2-amino-2-oxoethyl)-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2R,5S)-2-(hydroxymethyl)-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;(4R)-8-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-5-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-5-oxo-4-(5-oxohexanoylamino)octanoic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-5-[[(2S)-2-[methyl(6-oxoheptyl)amino]propanoyl]amino]-4-oxohexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-(5-oxohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane?
The InChIKey is ADZNIXRNWSZXAE-YONLSHJZSA-N. The full InChI is InChI=1S/C60H84F2N8O16.C58H81F2N9O14.C56H70F2N10O13.C55H69F2N9O13.C53H70F2N8O14.2C2H6/c1-37(29-50(74)39(3)65-53(77)36-86-28-27-85-26-25-84-7)57(81)68-47(32-51(63)75)59(83)67-46(58(82)64-23-12-16-49(73)45(20-21-55(79)80)66-52(76)17-11-13-38(2)72)22-24-70(54(78)35-71)56(60(4,5)6)48-30-41(43-31-42(61)18-19-44(43)62)34-69(48)33-40-14-9-8-10-15-40;1-34(27-47(72)36(3)63-54(79)37(4)67(8)25-14-10-11-15-35(2)71)53(78)66-45(30-48(61)73)56(81)65-43(55(80)62-24-22-49(74)64-44(57(82)83)20-21-51(76)77)23-26-69(50(75)33-70)52(58(5,6)7)46-28-39(41-29-40(59)18-19-42(41)60)32-68(46)31-38-16-12-9-13-17-38;1-33(64-49(75)23-34-16-20-61-21-17-34)45(71)25-36(26-46(59)72)53(79)66-43(28-47(60)73)55(81)65-42(54(80)62-19-8-11-39(70)29-63-48(74)14-15-51(77)78)18-22-68(50(76)32-69)52(56(2,3)4)44-24-37(40-27-38(57)12-13-41(40)58)31-67(44)30-35-9-6-5-7-10-35;1-33(62-48(73)23-34-16-20-59-21-17-34)45(70)25-37(31-67)52(77)64-43(27-46(58)71)54(79)63-42(53(78)60-19-8-11-39(69)28-61-47(72)14-15-50(75)76)18-22-66(49(74)32-68)51(55(2,3)4)44-24-36(40-26-38(56)12-13-41(40)57)30-65(44)29-35-9-6-5-7-10-35;1-30(23-42(66)32(3)58-44(68)14-10-11-31(2)65)49(73)61-40(26-43(56)67)51(75)60-38(50(74)57-21-19-45(69)59-39(52(76)77)17-18-47(71)72)20-22-63(46(70)29-64)48(53(4,5)6)41-24-34(36-25-35(54)15-16-37(36)55)28-62(41)27-33-12-8-7-9-13-33;2*1-2/h8-10,14-15,18-19,30-31,34,37,39,45-47,56,71H,11-13,16-17,20-29,32-33,35-36H2,1-7H3,(H2,63,75)(H,64,82)(H,65,77)(H,66,76)(H,67,83)(H,68,81)(H,79,80);9,12-13,16-19,28-29,32,34,36-37,43-45,52,70H,10-11,14-15,20-27,30-31,33H2,1-8H3,(H2,61,73)(H,62,80)(H,63,79)(H,64,74)(H,65,81)(H,66,78)(H,76,77)(H,82,83);5-7,9-10,12-13,16-17,20-21,24,27,31,33,36,42-43,52,69H,8,11,14-15,18-19,22-23,25-26,28-30,32H2,1-4H3,(H2,59,72)(H2,60,73)(H,62,80)(H,63,74)(H,64,75)(H,65,81)(H,66,79)(H,77,78);5-7,9-10,12-13,16-17,20-21,24,26,30,33,37,42-43,51,67-68H,8,11,14-15,18-19,22-23,25,27-29,31-32H2,1-4H3,(H2,58,71)(H,60,78)(H,61,72)(H,62,73)(H,63,79)(H,64,77)(H,75,76);7-9,12-13,15-16,24-25,28,30,32,38-40,48,64H,10-11,14,17-23,26-27,29H2,1-6H3,(H2,56,67)(H,57,74)(H,58,68)(H,59,69)(H,60,75)(H,61,73)(H,71,72)(H,76,77);2*1-2H3/t37-,39-,45+,46-,47-,56-;34-,36-,37-,43-,44+,45-,52-;33-,36+,42-,43-,52-;33-,37+,42-,43-,51-;30-,32-,38-,39+,40-,48-;;/m00000../s1.
What are the key properties of 4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2R,5S)-2-(2-amino-2-oxoethyl)-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2R,5S)-2-(hydroxymethyl)-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;(4R)-8-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-5-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-5-oxo-4-(5-oxohexanoylamino)octanoic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-5-[[(2S)-2-[methyl(6-oxoheptyl)amino]propanoyl]amino]-4-oxohexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-(5-oxohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane?
4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2R,5S)-2-(2-amino-2-oxoethyl)-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2R,5S)-2-(hydroxymethyl)-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;(4R)-8-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-5-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-5-oxo-4-(5-oxohexanoylamino)octanoic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-5-[[(2S)-2-[methyl(6-oxoheptyl)amino]propanoyl]amino]-4-oxohexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-(5-oxohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane has a molecular weight of 5750.45 g/mol, XLogP of 14.04, 174 rotatable bonds, 44 hydrogen bond donors, and 71 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2R,5S)-2-(2-amino-2-oxoethyl)-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2R,5S)-2-(hydroxymethyl)-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;(4R)-8-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-5-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-5-oxo-4-(5-oxohexanoylamino)octanoic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-5-[[(2S)-2-[methyl(6-oxoheptyl)amino]propanoyl]amino]-4-oxohexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-(5-oxohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane is sourced from PubChem (CID 157085078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).