Question 1

What is the IUPAC name of 4-[[5-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-acetamido-2-methyl-4-oxohexanoyl]amino]-4-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;(2S)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-5-[(6-carboxy-4-oxohexanoyl)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]propanoylamino]pentanedioic acid;(2S)-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;4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-(phenylmethoxycarbonylamino)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-[[(2S,5S)-2-methyl-4-oxo-5-(pyridine-4-carbonylamino)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-[[(2S,5S)-2-methyl-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;ethane?

Accepted Answer

The IUPAC name of 4-[[5-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-acetamido-2-methyl-4-oxohexanoyl]amino]-4-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;(2S)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-5-[(6-carboxy-4-oxohexanoyl)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]propanoylamino]pentanedioic acid;(2S)-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;4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-(phenylmethoxycarbonylamino)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-[[(2S,5S)-2-methyl-4-oxo-5-(pyridine-4-carbonylamino)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-[[(2S,5S)-2-methyl-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;ethane (CID 157192675) is 4-[[5-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-acetamido-2-methyl-4-oxohexanoyl]amino]-4-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;(2S)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-5-[(6-carboxy-4-oxohexanoyl)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]propanoylamino]pentanedioic acid;(2S)-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;4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-(phenylmethoxycarbonylamino)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-[[(2S,5S)-2-methyl-4-oxo-5-(pyridine-4-carbonylamino)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-[[(2S,5S)-2-methyl-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;ethane.

Question 2

What is the SMILES notation for 4-[[5-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-acetamido-2-methyl-4-oxohexanoyl]amino]-4-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;(2S)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-5-[(6-carboxy-4-oxohexanoyl)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]propanoylamino]pentanedioic acid;(2S)-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;4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-(phenylmethoxycarbonylamino)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-[[(2S,5S)-2-methyl-4-oxo-5-(pyridine-4-carbonylamino)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-[[(2S,5S)-2-methyl-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;ethane?

Accepted Answer

The canonical SMILES for 4-[[5-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-acetamido-2-methyl-4-oxohexanoyl]amino]-4-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;(2S)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-5-[(6-carboxy-4-oxohexanoyl)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]propanoylamino]pentanedioic acid;(2S)-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;4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-(phenylmethoxycarbonylamino)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-[[(2S,5S)-2-methyl-4-oxo-5-(pyridine-4-carbonylamino)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-[[(2S,5S)-2-methyl-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;ethane is CC.CC.CC.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)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)CNC(=O)CCC(=O)O.C[C@H](NC(=O)CCC(=O)CCC(=O)O)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.C[C@H](NC(=O)Cc1ccncc1)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)CNC(=O)CCC(=O)O.C[C@H](NC(=O)OCc1ccccc1)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)CNC(=O)CCC(=O)O.C[C@H](NC(=O)c1ccncc1)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)CNC(=O)CCC(=O)O.

Question 3

What is the InChIKey of 4-[[5-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-acetamido-2-methyl-4-oxohexanoyl]amino]-4-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;(2S)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-5-[(6-carboxy-4-oxohexanoyl)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]propanoylamino]pentanedioic acid;(2S)-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;4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-(phenylmethoxycarbonylamino)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-[[(2S,5S)-2-methyl-4-oxo-5-(pyridine-4-carbonylamino)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-[[(2S,5S)-2-methyl-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;ethane?

Accepted Answer

The InChIKey is APWREDKWDLTPJM-GWGPBDMGSA-N. The full InChI is InChI=1S/C56H70F2N8O13.C55H69F2N9O12.C54H67F2N9O12.C54H70F2N8O16.C53H70F2N8O14.C50H66F2N8O12.5C2H6/c1-34(25-46(69)35(2)62-55(78)79-33-37-15-10-7-11-16-37)52(75)64-44(28-47(59)70)54(77)63-43(53(76)60-23-12-17-40(68)29-61-48(71)20-21-50(73)74)22-24-66(49(72)32-67)51(56(3,4)5)45-26-38(41-27-39(57)18-19-42(41)58)31-65(45)30-36-13-8-6-9-14-36;1-33(24-45(69)34(2)62-48(72)25-35-17-21-59-22-18-35)52(76)64-43(28-46(58)70)54(78)63-42(53(77)60-20-9-12-39(68)29-61-47(71)15-16-50(74)75)19-23-66(49(73)32-67)51(55(3,4)5)44-26-37(40-27-38(56)13-14-41(40)57)31-65(44)30-36-10-7-6-8-11-36;1-32(24-44(68)33(2)61-51(75)35-17-21-58-22-18-35)50(74)63-42(27-45(57)69)53(77)62-41(52(76)59-20-9-12-38(67)28-60-46(70)15-16-48(72)73)19-23-65(47(71)31-66)49(54(3,4)5)43-25-36(39-26-37(55)13-14-40(39)56)30-64(43)29-34-10-7-6-8-11-34;1-30(23-42(67)31(2)59-44(69)16-12-35(66)13-17-47(72)73)50(76)62-40(26-43(57)68)52(78)61-38(51(77)58-21-19-45(70)60-39(53(79)80)15-18-48(74)75)20-22-64(46(71)29-65)49(54(3,4)5)41-24-33(36-25-34(55)11-14-37(36)56)28-63(41)27-32-9-7-6-8-10-32;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;1-29(21-41(64)30(2)56-31(3)62)47(70)58-39(24-42(53)65)49(72)57-38(48(71)54-19-10-13-35(63)25-55-43(66)16-17-45(68)69)18-20-60(44(67)28-61)46(50(4,5)6)40-22-33(36-23-34(51)14-15-37(36)52)27-59(40)26-32-11-8-7-9-12-32;5*1-2/h6-11,13-16,18-19,26-27,31,34-35,43-44,51,67H,12,17,20-25,28-30,32-33H2,1-5H3,(H2,59,70)(H,60,76)(H,61,71)(H,62,78)(H,63,77)(H,64,75)(H,73,74);6-8,10-11,13-14,17-18,21-22,26-27,31,33-34,42-43,51,67H,9,12,15-16,19-20,23-25,28-30,32H2,1-5H3,(H2,58,70)(H,60,77)(H,61,71)(H,62,72)(H,63,78)(H,64,76)(H,74,75);6-8,10-11,13-14,17-18,21-22,25-26,30,32-33,41-42,49,66H,9,12,15-16,19-20,23-24,27-29,31H2,1-5H3,(H2,57,69)(H,59,76)(H,60,70)(H,61,75)(H,62,77)(H,63,74)(H,72,73);6-11,14,24-25,28,30-31,38-40,49,65H,12-13,15-23,26-27,29H2,1-5H3,(H2,57,68)(H,58,77)(H,59,69)(H,60,70)(H,61,78)(H,62,76)(H,72,73)(H,74,75)(H,79,80);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);7-9,11-12,14-15,22-23,27,29-30,38-39,46,61H,10,13,16-21,24-26,28H2,1-6H3,(H2,53,65)(H,54,71)(H,55,66)(H,56,62)(H,57,72)(H,58,70)(H,68,69);5*1-2H3/t34-,35-,43-,44-,51-;33-,34-,42-,43-,51-;32-,33-,41-,42-,49-;30-,31-,38-,39-,40-,49-;30-,32-,38-,39-,40-,48-;29-,30-,38-,39-,46-;;;;;/m000000...../s1.

Question 4

What are the key properties of 4-[[5-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-acetamido-2-methyl-4-oxohexanoyl]amino]-4-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;(2S)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-5-[(6-carboxy-4-oxohexanoyl)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]propanoylamino]pentanedioic acid;(2S)-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;4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-(phenylmethoxycarbonylamino)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-[[(2S,5S)-2-methyl-4-oxo-5-(pyridine-4-carbonylamino)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-[[(2S,5S)-2-methyl-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;ethane?

Accepted Answer

4-[[5-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-acetamido-2-methyl-4-oxohexanoyl]amino]-4-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;(2S)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-5-[(6-carboxy-4-oxohexanoyl)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]propanoylamino]pentanedioic acid;(2S)-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;4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-(phenylmethoxycarbonylamino)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-[[(2S,5S)-2-methyl-4-oxo-5-(pyridine-4-carbonylamino)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-[[(2S,5S)-2-methyl-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;ethane has a molecular weight of 6625.44 g/mol, XLogP of 21.30, 187 rotatable bonds, 51 hydrogen bond donors, and 78 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 4-[[5-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-acetamido-2-methyl-4-oxohexanoyl]amino]-4-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;(2S)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-5-[(6-carboxy-4-oxohexanoyl)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]propanoylamino]pentanedioic acid;(2S)-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;4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-(phenylmethoxycarbonylamino)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-[[(2S,5S)-2-methyl-4-oxo-5-(pyridine-4-carbonylamino)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-[[(2S,5S)-2-methyl-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;ethane is sourced from PubChem (CID 157192675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	4-[[5-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-acetamido-2-methyl-4-oxohexanoyl]amino]-4-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;(2S)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-5-[(6-carboxy-4-oxohexanoyl)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]propanoylamino]pentanedioic acid;(2S)-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;4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-(phenylmethoxycarbonylamino)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-[[(2S,5S)-2-methyl-4-oxo-5-(pyridine-4-carbonylamino)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-[[(2S,5S)-2-methyl-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;ethane
PubChem CID	157192675
Molecular Formula	C332H442F12N50O79
Molecular Weight	6625.44 g/mol
Exact Mass	6621.19
IUPAC Name	4-[[5-[[(2S)-2-[[(2S)-2-[[(2S,5S)-5-acetamido-2-methyl-4-oxohexanoyl]amino]-4-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;(2S)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-5-[(6-carboxy-4-oxohexanoyl)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]propanoylamino]pentanedioic acid;(2S)-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;4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-(phenylmethoxycarbonylamino)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-[[(2S,5S)-2-methyl-4-oxo-5-(pyridine-4-carbonylamino)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-[[(2S,5S)-2-methyl-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;ethane
SMILES	CC.CC.CC.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)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)CNC(=O)CCC(=O)O.C[C@H](NC(=O)CCC(=O)CCC(=O)O)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.C[C@H](NC(=O)Cc1ccncc1)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)CNC(=O)CCC(=O)O.C[C@H](NC(=O)OCc1ccccc1)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)CNC(=O)CCC(=O)O.C[C@H](NC(=O)c1ccncc1)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)CNC(=O)CCC(=O)O
InChI	InChI=1S/C56H70F2N8O13.C55H69F2N9O12.C54H67F2N9O12.C54H70F2N8O16.C53H70F2N8O14.C50H66F2N8O12.5C2H6/c1-34(25-46(69)35(2)62-55(78)79-33-37-15-10-7-11-16-37)52(75)64-44(28-47(59)70)54(77)63-43(53(76)60-23-12-17-40(68)29-61-48(71)20-21-50(73)74)22-24-66(49(72)32-67)51(56(3,4)5)45-26-38(41-27-39(57)18-19-42(41)58)31-65(45)30-36-13-8-6-9-14-36;1-33(24-45(69)34(2)62-48(72)25-35-17-21-59-22-18-35)52(76)64-43(28-46(58)70)54(78)63-42(53(77)60-20-9-12-39(68)29-61-47(71)15-16-50(74)75)19-23-66(49(73)32-67)51(55(3,4)5)44-26-37(40-27-38(56)13-14-41(40)57)31-65(44)30-36-10-7-6-8-11-36;1-32(24-44(68)33(2)61-51(75)35-17-21-58-22-18-35)50(74)63-42(27-45(57)69)53(77)62-41(52(76)59-20-9-12-38(67)28-60-46(70)15-16-48(72)73)19-23-65(47(71)31-66)49(54(3,4)5)43-25-36(39-26-37(55)13-14-40(39)56)30-64(43)29-34-10-7-6-8-11-34;1-30(23-42(67)31(2)59-44(69)16-12-35(66)13-17-47(72)73)50(76)62-40(26-43(57)68)52(78)61-38(51(77)58-21-19-45(70)60-39(53(79)80)15-18-48(74)75)20-22-64(46(71)29-65)49(54(3,4)5)41-24-33(36-25-34(55)11-14-37(36)56)28-63(41)27-32-9-7-6-8-10-32;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;1-29(21-41(64)30(2)56-31(3)62)47(70)58-39(24-42(53)65)49(72)57-38(48(71)54-19-10-13-35(63)25-55-43(66)16-17-45(68)69)18-20-60(44(67)28-61)46(50(4,5)6)40-22-33(36-23-34(51)14-15-37(36)52)27-59(40)26-32-11-8-7-9-12-32;51-2/h6-11,13-16,18-19,26-27,31,34-35,43-44,51,67H,12,17,20-25,28-30,32-33H2,1-5H3,(H2,59,70)(H,60,76)(H,61,71)(H,62,78)(H,63,77)(H,64,75)(H,73,74);6-8,10-11,13-14,17-18,21-22,26-27,31,33-34,42-43,51,67H,9,12,15-16,19-20,23-25,28-30,32H2,1-5H3,(H2,58,70)(H,60,77)(H,61,71)(H,62,72)(H,63,78)(H,64,76)(H,74,75);6-8,10-11,13-14,17-18,21-22,25-26,30,32-33,41-42,49,66H,9,12,15-16,19-20,23-24,27-29,31H2,1-5H3,(H2,57,69)(H,59,76)(H,60,70)(H,61,75)(H,62,77)(H,63,74)(H,72,73);6-11,14,24-25,28,30-31,38-40,49,65H,12-13,15-23,26-27,29H2,1-5H3,(H2,57,68)(H,58,77)(H,59,69)(H,60,70)(H,61,78)(H,62,76)(H,72,73)(H,74,75)(H,79,80);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);7-9,11-12,14-15,22-23,27,29-30,38-39,46,61H,10,13,16-21,24-26,28H2,1-6H3,(H2,53,65)(H,54,71)(H,55,66)(H,56,62)(H,57,72)(H,58,70)(H,68,69);51-2H3/t34-,35-,43-,44-,51-;33-,34-,42-,43-,51-;32-,33-,41-,42-,49-;30-,31-,38-,39-,40-,49-;30-,32-,38-,39-,40-,48-;29-,30-,38-,39-,46-;;;;;/m000000...../s1
InChIKey	APWREDKWDLTPJM-GWGPBDMGSA-N
XLogP	21.30
TPSA	1979.91 Å²
H-Bond Donors	51
H-Bond Acceptors	78
Rotatable Bonds	187
Heavy Atoms	473
Complexity	—

Rule	Value
MW ≤ 500	6625.44
LogP ≤ 5	21.30
H-Bond Donors ≤ 5	51
H-Bond Acceptors ≤ 10	78

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions