(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid;(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;(4R)-4-[[(2S,5R)-6-[[(3S,6R)-1-amino-6-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]-8-methyl-1,4-dioxononan-3-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-11-(2,5-dioxopyrrol-1-yl)-6-oxoundecanoic acid;tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate;tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate;(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoic acid;(2R,5S)-5-[[(2R,5S)-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-(3-oxobutyl)nonanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-2-(2-methylpropyl)-4-oxoheptanediamide;methane;2,2,2-trifluoroacetic acid;hydrochloride

C295H384ClF3N32O90 — CID 160909369

IUPAC(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid;(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;(4R)-4-[[(2S,5R)-6-[[(3S,6R)-1-amino-6-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]-8-methyl-1,4-dioxononan-3-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-11-(2,5-dioxopyrrol-1-yl)-6-oxoundecanoic acid;tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate;tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate;(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoic acid;(2R,5S)-5-[[(2R,5S)-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-(3-oxobutyl)nonanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-2-(2-methylpropyl)-4-oxoheptanediamide;methane;2,2,2-trifluoroacetic acid;hydrochloride
SMILESC.CC(=O)CC[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)OC(C)(C)C.CC(=O)CC[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O.CC(=O)CC[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O.CC(C)C[C@H](NC(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(=O)OC(C)(C)C.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)[C@@H](CC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)CC(=O)CCCCCN2C(=O)C=CC2=O)CC(C)C)[C@H](O)[C@H](C)O1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)[C@@H](CC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)[C@H](CCC(C)=O)CC(=O)CCCCCN2C(=O)C=CC2=O)CC(C)C)[C@H](O)[C@H](C)O1.Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C62H79N5O21.C61H77N5O22.C55H71N7O11.C39H51N5O6.C32H49N7O11.C27H29NO11.C16H22N2O6.C2HF3O2.CH4.ClH/c1-29(2)20-35(23-42(72)39(24-46(63)74)65-59(82)30(3)21-41(71)32(5)64-60(83)34(16-15-31(4)69)22-36(70)12-9-8-10-19-67-47(75)17-18-48(67)76)61(84)66-40-25-49(87-33(6)54(40)77)88-44-27-62(85,45(73)28-68)26-38-51(44)58(81)53-52(56(38)79)55(78)37-13-11-14-43(86-7)50(37)57(53)80;1-28(2)19-33(22-40(70)37(23-44(62)72)64-58(82)29(3)20-39(69)30(4)63-59(83)32(14-17-47(75)76)21-34(68)11-8-7-9-18-66-45(73)15-16-46(66)74)60(84)65-38-24-48(87-31(5)53(38)77)88-42-26-61(85,43(71)27-67)25-36-50(42)57(81)52-51(55(36)79)54(78)35-12-10-13-41(86-6)49(35)56(52)80;1-35(2)33-44(53(72)73-54(6,7)8)60-52(71)43(34-46(65)61-55(39-21-13-9-14-22-39,40-23-15-10-16-24-40)41-25-17-11-18-26-41)59-50(69)38(5)56-49(68)37(4)57-51(70)42(29-28-36(3)63)58-45(64)27-19-12-20-32-62-47(66)30-31-48(62)67;1-25(2)23-32(37(49)50-38(5,6)7)43-36(48)31(42-35(47)27(4)41-34(46)26(3)40)24-33(45)44-39(28-17-11-8-12-18-28,29-19-13-9-14-20-29)30-21-15-10-16-22-30;1-17(2)15-23(32(49)50)38-31(48)22(16-24(33)41)37-29(46)20(5)34-28(45)19(4)35-30(47)21(11-10-18(3)40)36-25(42)9-7-6-8-14-39-26(43)12-13-27(39)44;1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34;1-11(19)6-7-12(16(23)24)17-13(20)5-3-2-4-10-18-14(21)8-9-15(18)22;3-2(4,5)1(6)7;;/h11,13-14,17-18,29-30,32-35,39-40,44,49,54,68,77,79,81,85H,8-10,12,15-16,19-28H2,1-7H3,(H2,63,74)(H,64,83)(H,65,82)(H,66,84);10,12-13,15-16,28-33,37-38,42,48,53,67,77,79,81,85H,7-9,11,14,17-27H2,1-6H3,(H2,62,72)(H,63,83)(H,64,82)(H,65,84)(H,75,76);9-11,13-18,21-26,30-31,35,37-38,42-44H,12,19-20,27-29,32-34H2,1-8H3,(H,56,68)(H,57,70)(H,58,64)(H,59,69)(H,60,71)(H,61,65);8-22,25-27,31-32H,23-24,40H2,1-7H3,(H,41,46)(H,42,47)(H,43,48)(H,44,45);12-13,17,19-23H,6-11,14-16H2,1-5H3,(H2,33,41)(H,34,45)(H,35,47)(H,36,42)(H,37,46)(H,38,48)(H,49,50);3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3;8-9,12H,2-7,10H2,1H3,(H,17,20)(H,23,24);(H,6,7);1H4;1H/t30-,32+,33+,34-,35-,39+,40+,44+,49+,54-,62+;29-,30+,31+,32-,33-,37+,38+,42+,48+,53-,61+;37-,38-,42-,43-,44-;26-,27-,31-,32-;19-,20-,21-,22-,23-;10-,13-,15-,17-,22+,27-;12-;;;/m1100000.../s1
InChIKeyOKNOYBGHWZSSNP-HJOXCFMNSA-N
MW5910.90 g/mol
LogP11.14
Rot. Bonds145

About (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid;(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;(4R)-4-[[(2S,5R)-6-[[(3S,6R)-1-amino-6-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]-8-methyl-1,4-dioxononan-3-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-11-(2,5-dioxopyrrol-1-yl)-6-oxoundecanoic acid;tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate;tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate;(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoic acid;(2R,5S)-5-[[(2R,5S)-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-(3-oxobutyl)nonanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-2-(2-methylpropyl)-4-oxoheptanediamide;methane;2,2,2-trifluoroacetic acid;hydrochloride

(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid;(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;(4R)-4-[[(2S,5R)-6-[[(3S,6R)-1-amino-6-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]-8-methyl-1,4-dioxononan-3-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-11-(2,5-dioxopyrrol-1-yl)-6-oxoundecanoic acid;tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate;tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate;(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoic acid;(2R,5S)-5-[[(2R,5S)-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-(3-oxobutyl)nonanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-2-(2-methylpropyl)-4-oxoheptanediamide;methane;2,2,2-trifluoroacetic acid;hydrochloride (PubChem CID 160909369) has the molecular formula C295H384ClF3N32O90 and a molecular weight of 5910.90 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid;(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;(4R)-4-[[(2S,5R)-6-[[(3S,6R)-1-amino-6-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]-8-methyl-1,4-dioxononan-3-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-11-(2,5-dioxopyrrol-1-yl)-6-oxoundecanoic acid;tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate;tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate;(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoic acid;(2R,5S)-5-[[(2R,5S)-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-(3-oxobutyl)nonanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-2-(2-methylpropyl)-4-oxoheptanediamide;methane;2,2,2-trifluoroacetic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid;(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;(4R)-4-[[(2S,5R)-6-[[(3S,6R)-1-amino-6-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]-8-methyl-1,4-dioxononan-3-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-11-(2,5-dioxopyrrol-1-yl)-6-oxoundecanoic acid;tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate;tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate;(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoic acid;(2R,5S)-5-[[(2R,5S)-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-(3-oxobutyl)nonanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-2-(2-methylpropyl)-4-oxoheptanediamide;methane;2,2,2-trifluoroacetic acid;hydrochloride
PubChem CID160909369
Molecular FormulaC295H384ClF3N32O90
Molecular Weight5910.90 g/mol
Exact Mass5906.61
IUPAC Name(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid;(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;(4R)-4-[[(2S,5R)-6-[[(3S,6R)-1-amino-6-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]-8-methyl-1,4-dioxononan-3-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-11-(2,5-dioxopyrrol-1-yl)-6-oxoundecanoic acid;tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate;tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate;(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoic acid;(2R,5S)-5-[[(2R,5S)-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-(3-oxobutyl)nonanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-2-(2-methylpropyl)-4-oxoheptanediamide;methane;2,2,2-trifluoroacetic acid;hydrochloride
SMILESC.CC(=O)CC[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)OC(C)(C)C.CC(=O)CC[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O.CC(=O)CC[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O.CC(C)C[C@H](NC(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(=O)OC(C)(C)C.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)[C@@H](CC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)CC(=O)CCCCCN2C(=O)C=CC2=O)CC(C)C)[C@H](O)[C@H](C)O1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)[C@@H](CC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)[C@H](CCC(C)=O)CC(=O)CCCCCN2C(=O)C=CC2=O)CC(C)C)[C@H](O)[C@H](C)O1.Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C62H79N5O21.C61H77N5O22.C55H71N7O11.C39H51N5O6.C32H49N7O11.C27H29NO11.C16H22N2O6.C2HF3O2.CH4.ClH/c1-29(2)20-35(23-42(72)39(24-46(63)74)65-59(82)30(3)21-41(71)32(5)64-60(83)34(16-15-31(4)69)22-36(70)12-9-8-10-19-67-47(75)17-18-48(67)76)61(84)66-40-25-49(87-33(6)54(40)77)88-44-27-62(85,45(73)28-68)26-38-51(44)58(81)53-52(56(38)79)55(78)37-13-11-14-43(86-7)50(37)57(53)80;1-28(2)19-33(22-40(70)37(23-44(62)72)64-58(82)29(3)20-39(69)30(4)63-59(83)32(14-17-47(75)76)21-34(68)11-8-7-9-18-66-45(73)15-16-46(66)74)60(84)65-38-24-48(87-31(5)53(38)77)88-42-26-61(85,43(71)27-67)25-36-50(42)57(81)52-51(55(36)79)54(78)35-12-10-13-41(86-6)49(35)56(52)80;1-35(2)33-44(53(72)73-54(6,7)8)60-52(71)43(34-46(65)61-55(39-21-13-9-14-22-39,40-23-15-10-16-24-40)41-25-17-11-18-26-41)59-50(69)38(5)56-49(68)37(4)57-51(70)42(29-28-36(3)63)58-45(64)27-19-12-20-32-62-47(66)30-31-48(62)67;1-25(2)23-32(37(49)50-38(5,6)7)43-36(48)31(42-35(47)27(4)41-34(46)26(3)40)24-33(45)44-39(28-17-11-8-12-18-28,29-19-13-9-14-20-29)30-21-15-10-16-22-30;1-17(2)15-23(32(49)50)38-31(48)22(16-24(33)41)37-29(46)20(5)34-28(45)19(4)35-30(47)21(11-10-18(3)40)36-25(42)9-7-6-8-14-39-26(43)12-13-27(39)44;1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34;1-11(19)6-7-12(16(23)24)17-13(20)5-3-2-4-10-18-14(21)8-9-15(18)22;3-2(4,5)1(6)7;;/h11,13-14,17-18,29-30,32-35,39-40,44,49,54,68,77,79,81,85H,8-10,12,15-16,19-28H2,1-7H3,(H2,63,74)(H,64,83)(H,65,82)(H,66,84);10,12-13,15-16,28-33,37-38,42,48,53,67,77,79,81,85H,7-9,11,14,17-27H2,1-6H3,(H2,62,72)(H,63,83)(H,64,82)(H,65,84)(H,75,76);9-11,13-18,21-26,30-31,35,37-38,42-44H,12,19-20,27-29,32-34H2,1-8H3,(H,56,68)(H,57,70)(H,58,64)(H,59,69)(H,60,71)(H,61,65);8-22,25-27,31-32H,23-24,40H2,1-7H3,(H,41,46)(H,42,47)(H,43,48)(H,44,45);12-13,17,19-23H,6-11,14-16H2,1-5H3,(H2,33,41)(H,34,45)(H,35,47)(H,36,42)(H,37,46)(H,38,48)(H,49,50);3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3;8-9,12H,2-7,10H2,1H3,(H,17,20)(H,23,24);(H,6,7);1H4;1H/t30-,32+,33+,34-,35-,39+,40+,44+,49+,54-,62+;29-,30+,31+,32-,33-,37+,38+,42+,48+,53-,61+;37-,38-,42-,43-,44-;26-,27-,31-,32-;19-,20-,21-,22-,23-;10-,13-,15-,17-,22+,27-;12-;;;/m1100000.../s1
InChIKeyOKNOYBGHWZSSNP-HJOXCFMNSA-N
XLogP11.14
TPSA1921.06 Ų
H-Bond Donors46
H-Bond Acceptors88
Rotatable Bonds145
Heavy Atoms421
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005910.90
LogP ≤ 511.14
H-Bond Donors ≤ 546
H-Bond Acceptors ≤ 1088

Analyze (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid;(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;(4R)-4-[[(2S,5R)-6-[[(3S,6R)-1-amino-6-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]-8-methyl-1,4-dioxononan-3-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-11-(2,5-dioxopyrrol-1-yl)-6-oxoundecanoic acid;tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate;tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate;(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoic acid;(2R,5S)-5-[[(2R,5S)-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-(3-oxobutyl)nonanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-2-(2-methylpropyl)-4-oxoheptanediamide;methane;2,2,2-trifluoroacetic acid;hydrochloride with MolForge

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Related Compounds

(2R,5S)-5-[[(2R,5S)-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-(3-oxobutyl)nonanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-2-(2-methylpropyl)-4-oxoheptanediamide
CID 160909374
(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoyl]amino]-N-[(2S)-1-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide
CID 129054611
4-[[(2R)-1-[[(2R)-1-[[(2R)-4-amino-1-[4-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid
CID 155040021
(2S)-2-[(3S)-3-[[(2S)-2-aminopropanoyl]amino]-2-oxobutyl]-N-[1-[(2S,3S,4R,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-5-methyl-2-oxohexan-3-yl]butanediamide
CID 161032970
[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl N-[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate
CID 20643482
sodium 4-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoate
CID 23681878
(2S)-2-[[(1S)-1-carboxy-5-[11-[[4-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-oxobutanoyl]amino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 155512074
4-(2,5-dioxopyrrol-1-yl)-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]butanamide
CID 164841748
[4-[[(2R,5R)-2-(2-amino-2-oxoethyl)-5-[[(2R)-2-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-oxohexanoyl]amino]phenyl]methyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate
CID 159805411
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-aminopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide
CID 10996891
5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-2-[[(2S)-5-amino-1-[[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1R,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid
CID 154730625
(4S)-4-[[2-[[(2S)-2-[[(2S)-1-(2-acetamidoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[[(2S)-1-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 10170759

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid;(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;(4R)-4-[[(2S,5R)-6-[[(3S,6R)-1-amino-6-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]-8-methyl-1,4-dioxononan-3-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-11-(2,5-dioxopyrrol-1-yl)-6-oxoundecanoic acid;tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate;tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate;(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoic acid;(2R,5S)-5-[[(2R,5S)-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-(3-oxobutyl)nonanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-2-(2-methylpropyl)-4-oxoheptanediamide;methane;2,2,2-trifluoroacetic acid;hydrochloride?
The IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid;(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;(4R)-4-[[(2S,5R)-6-[[(3S,6R)-1-amino-6-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]-8-methyl-1,4-dioxononan-3-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-11-(2,5-dioxopyrrol-1-yl)-6-oxoundecanoic acid;tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate;tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate;(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoic acid;(2R,5S)-5-[[(2R,5S)-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-(3-oxobutyl)nonanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-2-(2-methylpropyl)-4-oxoheptanediamide;methane;2,2,2-trifluoroacetic acid;hydrochloride (CID 160909369) is (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid;(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;(4R)-4-[[(2S,5R)-6-[[(3S,6R)-1-amino-6-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]-8-methyl-1,4-dioxononan-3-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-11-(2,5-dioxopyrrol-1-yl)-6-oxoundecanoic acid;tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate;tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate;(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoic acid;(2R,5S)-5-[[(2R,5S)-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-(3-oxobutyl)nonanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-2-(2-methylpropyl)-4-oxoheptanediamide;methane;2,2,2-trifluoroacetic acid;hydrochloride.
What is the SMILES notation for (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid;(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;(4R)-4-[[(2S,5R)-6-[[(3S,6R)-1-amino-6-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]-8-methyl-1,4-dioxononan-3-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-11-(2,5-dioxopyrrol-1-yl)-6-oxoundecanoic acid;tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate;tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate;(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoic acid;(2R,5S)-5-[[(2R,5S)-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-(3-oxobutyl)nonanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-2-(2-methylpropyl)-4-oxoheptanediamide;methane;2,2,2-trifluoroacetic acid;hydrochloride?
The canonical SMILES for (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid;(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;(4R)-4-[[(2S,5R)-6-[[(3S,6R)-1-amino-6-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]-8-methyl-1,4-dioxononan-3-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-11-(2,5-dioxopyrrol-1-yl)-6-oxoundecanoic acid;tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate;tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate;(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoic acid;(2R,5S)-5-[[(2R,5S)-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-(3-oxobutyl)nonanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-2-(2-methylpropyl)-4-oxoheptanediamide;methane;2,2,2-trifluoroacetic acid;hydrochloride is C.CC(=O)CC[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)OC(C)(C)C.CC(=O)CC[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O.CC(=O)CC[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O.CC(C)C[C@H](NC(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(=O)OC(C)(C)C.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)[C@@H](CC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)CC(=O)CCCCCN2C(=O)C=CC2=O)CC(C)C)[C@H](O)[C@H](C)O1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)[C@@H](CC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)[C@H](CCC(C)=O)CC(=O)CCCCCN2C(=O)C=CC2=O)CC(C)C)[C@H](O)[C@H](C)O1.Cl.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid;(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;(4R)-4-[[(2S,5R)-6-[[(3S,6R)-1-amino-6-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]-8-methyl-1,4-dioxononan-3-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-11-(2,5-dioxopyrrol-1-yl)-6-oxoundecanoic acid;tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate;tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate;(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoic acid;(2R,5S)-5-[[(2R,5S)-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-(3-oxobutyl)nonanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-2-(2-methylpropyl)-4-oxoheptanediamide;methane;2,2,2-trifluoroacetic acid;hydrochloride?
The InChIKey is OKNOYBGHWZSSNP-HJOXCFMNSA-N. The full InChI is InChI=1S/C62H79N5O21.C61H77N5O22.C55H71N7O11.C39H51N5O6.C32H49N7O11.C27H29NO11.C16H22N2O6.C2HF3O2.CH4.ClH/c1-29(2)20-35(23-42(72)39(24-46(63)74)65-59(82)30(3)21-41(71)32(5)64-60(83)34(16-15-31(4)69)22-36(70)12-9-8-10-19-67-47(75)17-18-48(67)76)61(84)66-40-25-49(87-33(6)54(40)77)88-44-27-62(85,45(73)28-68)26-38-51(44)58(81)53-52(56(38)79)55(78)37-13-11-14-43(86-7)50(37)57(53)80;1-28(2)19-33(22-40(70)37(23-44(62)72)64-58(82)29(3)20-39(69)30(4)63-59(83)32(14-17-47(75)76)21-34(68)11-8-7-9-18-66-45(73)15-16-46(66)74)60(84)65-38-24-48(87-31(5)53(38)77)88-42-26-61(85,43(71)27-67)25-36-50(42)57(81)52-51(55(36)79)54(78)35-12-10-13-41(86-6)49(35)56(52)80;1-35(2)33-44(53(72)73-54(6,7)8)60-52(71)43(34-46(65)61-55(39-21-13-9-14-22-39,40-23-15-10-16-24-40)41-25-17-11-18-26-41)59-50(69)38(5)56-49(68)37(4)57-51(70)42(29-28-36(3)63)58-45(64)27-19-12-20-32-62-47(66)30-31-48(62)67;1-25(2)23-32(37(49)50-38(5,6)7)43-36(48)31(42-35(47)27(4)41-34(46)26(3)40)24-33(45)44-39(28-17-11-8-12-18-28,29-19-13-9-14-20-29)30-21-15-10-16-22-30;1-17(2)15-23(32(49)50)38-31(48)22(16-24(33)41)37-29(46)20(5)34-28(45)19(4)35-30(47)21(11-10-18(3)40)36-25(42)9-7-6-8-14-39-26(43)12-13-27(39)44;1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34;1-11(19)6-7-12(16(23)24)17-13(20)5-3-2-4-10-18-14(21)8-9-15(18)22;3-2(4,5)1(6)7;;/h11,13-14,17-18,29-30,32-35,39-40,44,49,54,68,77,79,81,85H,8-10,12,15-16,19-28H2,1-7H3,(H2,63,74)(H,64,83)(H,65,82)(H,66,84);10,12-13,15-16,28-33,37-38,42,48,53,67,77,79,81,85H,7-9,11,14,17-27H2,1-6H3,(H2,62,72)(H,63,83)(H,64,82)(H,65,84)(H,75,76);9-11,13-18,21-26,30-31,35,37-38,42-44H,12,19-20,27-29,32-34H2,1-8H3,(H,56,68)(H,57,70)(H,58,64)(H,59,69)(H,60,71)(H,61,65);8-22,25-27,31-32H,23-24,40H2,1-7H3,(H,41,46)(H,42,47)(H,43,48)(H,44,45);12-13,17,19-23H,6-11,14-16H2,1-5H3,(H2,33,41)(H,34,45)(H,35,47)(H,36,42)(H,37,46)(H,38,48)(H,49,50);3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3;8-9,12H,2-7,10H2,1H3,(H,17,20)(H,23,24);(H,6,7);1H4;1H/t30-,32+,33+,34-,35-,39+,40+,44+,49+,54-,62+;29-,30+,31+,32-,33-,37+,38+,42+,48+,53-,61+;37-,38-,42-,43-,44-;26-,27-,31-,32-;19-,20-,21-,22-,23-;10-,13-,15-,17-,22+,27-;12-;;;/m1100000.../s1.
What are the key properties of (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid;(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;(4R)-4-[[(2S,5R)-6-[[(3S,6R)-1-amino-6-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]-8-methyl-1,4-dioxononan-3-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-11-(2,5-dioxopyrrol-1-yl)-6-oxoundecanoic acid;tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate;tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate;(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoic acid;(2R,5S)-5-[[(2R,5S)-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-(3-oxobutyl)nonanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-2-(2-methylpropyl)-4-oxoheptanediamide;methane;2,2,2-trifluoroacetic acid;hydrochloride?
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid;(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;(4R)-4-[[(2S,5R)-6-[[(3S,6R)-1-amino-6-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]-8-methyl-1,4-dioxononan-3-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-11-(2,5-dioxopyrrol-1-yl)-6-oxoundecanoic acid;tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate;tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate;(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoic acid;(2R,5S)-5-[[(2R,5S)-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-(3-oxobutyl)nonanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-2-(2-methylpropyl)-4-oxoheptanediamide;methane;2,2,2-trifluoroacetic acid;hydrochloride has a molecular weight of 5910.90 g/mol, XLogP of 11.14, 145 rotatable bonds, 46 hydrogen bond donors, and 88 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid;(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;(4R)-4-[[(2S,5R)-6-[[(3S,6R)-1-amino-6-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]-8-methyl-1,4-dioxononan-3-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-11-(2,5-dioxopyrrol-1-yl)-6-oxoundecanoic acid;tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate;tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate;(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoic acid;(2R,5S)-5-[[(2R,5S)-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-(3-oxobutyl)nonanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-2-(2-methylpropyl)-4-oxoheptanediamide;methane;2,2,2-trifluoroacetic acid;hydrochloride is sourced from PubChem (CID 160909369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).