5-[[6-[[(2S)-5-amino-1-[[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-[(3R,11S,14S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxyphenyl)methyl]-3-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;(4S)-5-[[(3R,11S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-4-(methylamino)-5-oxopentanoic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]benzoic acid

C203H249N39O44S6 — CID 158636574

IUPAC5-[[6-[[(2S)-5-amino-1-[[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-[(3R,11S,14S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxyphenyl)methyl]-3-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;(4S)-5-[[(3R,11S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-4-(methylamino)-5-oxopentanoic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]benzoic acid
SMILESCC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)CCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.CCC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)N[C@@H](CCC(N)=O)C(N)=O.CCC(C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C1CSSC[C@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(N)=O.CNC(=O)[C@H](Cc1ncc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C56H79N13O14S2.C54H53N9O9S.C49H73N11O12S2.C44H44N6O9S/c1-6-30(4)47(55(82)63-36(48(58)75)17-19-44(57)71)68-52(79)40(24-32-25-60-35-11-8-7-10-34(32)35)64-53(80)41-27-84-85-28-42(67-50(77)37(59-5)18-20-46(73)74)56(83)69-21-9-12-43(69)54(81)65-39(23-31-13-15-33(70)16-14-31)49(76)61-26-45(72)62-38(22-29(2)3)51(78)66-41;1-55-50(67)44(29-47-56-22-23-57-47)63-51(68)42(24-31-10-4-2-5-11-31)62-52(69)43(25-32-30-59-41-13-8-7-12-36(32)41)61-48(66)14-6-3-9-21-58-54(73)60-33-15-18-37(40(26-33)53(70)71)49-38-19-16-34(64)27-45(38)72-46-28-35(65)17-20-39(46)49;1-8-27(6)40(48(71)53-32(41(50)64)16-25(2)3)59-45(68)35(19-30-21-51-24-52-30)55-46(69)37-23-74-73-22-28(7)49(72)60-15-9-10-38(60)47(70)57-34(18-29-11-13-31(61)14-12-29)43(66)56-36(20-39(62)63)44(67)54-33(17-26(4)5)42(65)58-37;1-24(51)36(19-25-23-47-34-8-5-4-7-29(25)34)50-42(56)35(16-17-39(45)54)49-40(55)9-3-2-6-18-46-44(60)48-26-10-13-30(33(20-26)43(57)58)41-31-14-11-27(52)21-37(31)59-38-22-28(53)12-15-32(38)41/h7-8,10-11,13-16,25,29-30,36-43,47,59-60,70H,6,9,12,17-24,26-28H2,1-5H3,(H2,57,71)(H2,58,75)(H,61,76)(H,62,72)(H,63,82)(H,64,80)(H,65,81)(H,66,78)(H,67,77)(H,68,79)(H,73,74);2,4-5,7-8,10-13,15-20,22-23,26-28,30,42-44,59,64H,3,6,9,14,21,24-25,29H2,1H3,(H,55,67)(H,56,57)(H,61,66)(H,62,69)(H,63,68)(H,70,71)(H2,58,60,73);11-14,21,24-28,32-38,40,61H,8-10,15-20,22-23H2,1-7H3,(H2,50,64)(H,51,52)(H,53,71)(H,54,67)(H,55,69)(H,56,66)(H,57,70)(H,58,65)(H,59,68)(H,62,63);4-5,7-8,10-15,20-23,35-36,47,52H,2-3,6,9,16-19H2,1H3,(H2,45,54)(H,49,55)(H,50,56)(H,57,58)(H2,46,48,60)/t30?,36-,37-,38-,39-,40-,41?,42-,43-,47-;42-,43-,44-;27?,28-,32-,33-,34-,35-,36-,37?,38-,40-;35-,36-/m0000/s1
InChIKeyHZVOHJQBUJCMGG-RFQHKDLTSA-N
MW4131.86 g/mol
LogP10.58
Rot. Bonds82

About 5-[[6-[[(2S)-5-amino-1-[[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-[(3R,11S,14S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxyphenyl)methyl]-3-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;(4S)-5-[[(3R,11S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-4-(methylamino)-5-oxopentanoic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]benzoic acid

5-[[6-[[(2S)-5-amino-1-[[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-[(3R,11S,14S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxyphenyl)methyl]-3-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;(4S)-5-[[(3R,11S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-4-(methylamino)-5-oxopentanoic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]benzoic acid (PubChem CID 158636574) has the molecular formula C203H249N39O44S6 and a molecular weight of 4131.86 g/mol. Its IUPAC name is 5-[[6-[[(2S)-5-amino-1-[[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-[(3R,11S,14S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxyphenyl)methyl]-3-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;(4S)-5-[[(3R,11S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-4-(methylamino)-5-oxopentanoic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name5-[[6-[[(2S)-5-amino-1-[[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-[(3R,11S,14S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxyphenyl)methyl]-3-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;(4S)-5-[[(3R,11S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-4-(methylamino)-5-oxopentanoic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]benzoic acid
PubChem CID158636574
Molecular FormulaC203H249N39O44S6
Molecular Weight4131.86 g/mol
Exact Mass4128.68
IUPAC Name5-[[6-[[(2S)-5-amino-1-[[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-[(3R,11S,14S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxyphenyl)methyl]-3-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;(4S)-5-[[(3R,11S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-4-(methylamino)-5-oxopentanoic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]benzoic acid
SMILESCC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)CCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.CCC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)N[C@@H](CCC(N)=O)C(N)=O.CCC(C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C1CSSC[C@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(N)=O.CNC(=O)[C@H](Cc1ncc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C56H79N13O14S2.C54H53N9O9S.C49H73N11O12S2.C44H44N6O9S/c1-6-30(4)47(55(82)63-36(48(58)75)17-19-44(57)71)68-52(79)40(24-32-25-60-35-11-8-7-10-34(32)35)64-53(80)41-27-84-85-28-42(67-50(77)37(59-5)18-20-46(73)74)56(83)69-21-9-12-43(69)54(81)65-39(23-31-13-15-33(70)16-14-31)49(76)61-26-45(72)62-38(22-29(2)3)51(78)66-41;1-55-50(67)44(29-47-56-22-23-57-47)63-51(68)42(24-31-10-4-2-5-11-31)62-52(69)43(25-32-30-59-41-13-8-7-12-36(32)41)61-48(66)14-6-3-9-21-58-54(73)60-33-15-18-37(40(26-33)53(70)71)49-38-19-16-34(64)27-45(38)72-46-28-35(65)17-20-39(46)49;1-8-27(6)40(48(71)53-32(41(50)64)16-25(2)3)59-45(68)35(19-30-21-51-24-52-30)55-46(69)37-23-74-73-22-28(7)49(72)60-15-9-10-38(60)47(70)57-34(18-29-11-13-31(61)14-12-29)43(66)56-36(20-39(62)63)44(67)54-33(17-26(4)5)42(65)58-37;1-24(51)36(19-25-23-47-34-8-5-4-7-29(25)34)50-42(56)35(16-17-39(45)54)49-40(55)9-3-2-6-18-46-44(60)48-26-10-13-30(33(20-26)43(57)58)41-31-14-11-27(52)21-37(31)59-38-22-28(53)12-15-32(38)41/h7-8,10-11,13-16,25,29-30,36-43,47,59-60,70H,6,9,12,17-24,26-28H2,1-5H3,(H2,57,71)(H2,58,75)(H,61,76)(H,62,72)(H,63,82)(H,64,80)(H,65,81)(H,66,78)(H,67,77)(H,68,79)(H,73,74);2,4-5,7-8,10-13,15-20,22-23,26-28,30,42-44,59,64H,3,6,9,14,21,24-25,29H2,1H3,(H,55,67)(H,56,57)(H,61,66)(H,62,69)(H,63,68)(H,70,71)(H2,58,60,73);11-14,21,24-28,32-38,40,61H,8-10,15-20,22-23H2,1-7H3,(H2,50,64)(H,51,52)(H,53,71)(H,54,67)(H,55,69)(H,56,66)(H,57,70)(H,58,65)(H,59,68)(H,62,63);4-5,7-8,10-15,20-23,35-36,47,52H,2-3,6,9,16-19H2,1H3,(H2,45,54)(H,49,55)(H,50,56)(H,57,58)(H2,46,48,60)/t30?,36-,37-,38-,39-,40-,41?,42-,43-,47-;42-,43-,44-;27?,28-,32-,33-,34-,35-,36-,37?,38-,40-;35-,36-/m0000/s1
InChIKeyHZVOHJQBUJCMGG-RFQHKDLTSA-N
XLogP10.58
TPSA1296.57 Ų
H-Bond Donors43
H-Bond Acceptors49
Rotatable Bonds82
Heavy Atoms292
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004131.86
LogP ≤ 510.58
H-Bond Donors ≤ 543
H-Bond Acceptors ≤ 1049

Analyze 5-[[6-[[(2S)-5-amino-1-[[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-[(3R,11S,14S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxyphenyl)methyl]-3-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;(4S)-5-[[(3R,11S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-4-(methylamino)-5-oxopentanoic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-[[(2S)-5-amino-1-[[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-[(3R,11S,14S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxyphenyl)methyl]-3-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;(4S)-5-[[(3R,11S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-4-(methylamino)-5-oxopentanoic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]benzoic acid?
The IUPAC name of 5-[[6-[[(2S)-5-amino-1-[[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-[(3R,11S,14S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxyphenyl)methyl]-3-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;(4S)-5-[[(3R,11S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-4-(methylamino)-5-oxopentanoic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]benzoic acid (CID 158636574) is 5-[[6-[[(2S)-5-amino-1-[[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-[(3R,11S,14S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxyphenyl)methyl]-3-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;(4S)-5-[[(3R,11S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-4-(methylamino)-5-oxopentanoic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]benzoic acid.
What is the SMILES notation for 5-[[6-[[(2S)-5-amino-1-[[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-[(3R,11S,14S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxyphenyl)methyl]-3-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;(4S)-5-[[(3R,11S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-4-(methylamino)-5-oxopentanoic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]benzoic acid?
The canonical SMILES for 5-[[6-[[(2S)-5-amino-1-[[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-[(3R,11S,14S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxyphenyl)methyl]-3-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;(4S)-5-[[(3R,11S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-4-(methylamino)-5-oxopentanoic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]benzoic acid is CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)CCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.CCC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)N[C@@H](CCC(N)=O)C(N)=O.CCC(C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C1CSSC[C@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(N)=O.CNC(=O)[C@H](Cc1ncc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.
What is the InChIKey of 5-[[6-[[(2S)-5-amino-1-[[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-[(3R,11S,14S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxyphenyl)methyl]-3-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;(4S)-5-[[(3R,11S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-4-(methylamino)-5-oxopentanoic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]benzoic acid?
The InChIKey is HZVOHJQBUJCMGG-RFQHKDLTSA-N. The full InChI is InChI=1S/C56H79N13O14S2.C54H53N9O9S.C49H73N11O12S2.C44H44N6O9S/c1-6-30(4)47(55(82)63-36(48(58)75)17-19-44(57)71)68-52(79)40(24-32-25-60-35-11-8-7-10-34(32)35)64-53(80)41-27-84-85-28-42(67-50(77)37(59-5)18-20-46(73)74)56(83)69-21-9-12-43(69)54(81)65-39(23-31-13-15-33(70)16-14-31)49(76)61-26-45(72)62-38(22-29(2)3)51(78)66-41;1-55-50(67)44(29-47-56-22-23-57-47)63-51(68)42(24-31-10-4-2-5-11-31)62-52(69)43(25-32-30-59-41-13-8-7-12-36(32)41)61-48(66)14-6-3-9-21-58-54(73)60-33-15-18-37(40(26-33)53(70)71)49-38-19-16-34(64)27-45(38)72-46-28-35(65)17-20-39(46)49;1-8-27(6)40(48(71)53-32(41(50)64)16-25(2)3)59-45(68)35(19-30-21-51-24-52-30)55-46(69)37-23-74-73-22-28(7)49(72)60-15-9-10-38(60)47(70)57-34(18-29-11-13-31(61)14-12-29)43(66)56-36(20-39(62)63)44(67)54-33(17-26(4)5)42(65)58-37;1-24(51)36(19-25-23-47-34-8-5-4-7-29(25)34)50-42(56)35(16-17-39(45)54)49-40(55)9-3-2-6-18-46-44(60)48-26-10-13-30(33(20-26)43(57)58)41-31-14-11-27(52)21-37(31)59-38-22-28(53)12-15-32(38)41/h7-8,10-11,13-16,25,29-30,36-43,47,59-60,70H,6,9,12,17-24,26-28H2,1-5H3,(H2,57,71)(H2,58,75)(H,61,76)(H,62,72)(H,63,82)(H,64,80)(H,65,81)(H,66,78)(H,67,77)(H,68,79)(H,73,74);2,4-5,7-8,10-13,15-20,22-23,26-28,30,42-44,59,64H,3,6,9,14,21,24-25,29H2,1H3,(H,55,67)(H,56,57)(H,61,66)(H,62,69)(H,63,68)(H,70,71)(H2,58,60,73);11-14,21,24-28,32-38,40,61H,8-10,15-20,22-23H2,1-7H3,(H2,50,64)(H,51,52)(H,53,71)(H,54,67)(H,55,69)(H,56,66)(H,57,70)(H,58,65)(H,59,68)(H,62,63);4-5,7-8,10-15,20-23,35-36,47,52H,2-3,6,9,16-19H2,1H3,(H2,45,54)(H,49,55)(H,50,56)(H,57,58)(H2,46,48,60)/t30?,36-,37-,38-,39-,40-,41?,42-,43-,47-;42-,43-,44-;27?,28-,32-,33-,34-,35-,36-,37?,38-,40-;35-,36-/m0000/s1.
What are the key properties of 5-[[6-[[(2S)-5-amino-1-[[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-[(3R,11S,14S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxyphenyl)methyl]-3-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;(4S)-5-[[(3R,11S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-4-(methylamino)-5-oxopentanoic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]benzoic acid?
5-[[6-[[(2S)-5-amino-1-[[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-[(3R,11S,14S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxyphenyl)methyl]-3-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;(4S)-5-[[(3R,11S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-4-(methylamino)-5-oxopentanoic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]benzoic acid has a molecular weight of 4131.86 g/mol, XLogP of 10.58, 82 rotatable bonds, 43 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[[(2S)-5-amino-1-[[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-[(3R,11S,14S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxyphenyl)methyl]-3-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;(4S)-5-[[(3R,11S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-4-(methylamino)-5-oxopentanoic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]benzoic acid is sourced from PubChem (CID 158636574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).