(4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3S,5S)-5-[[(2S)-1-[[(2S)-4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-1-cyclohexyl-3,6-dihydroxy-6-methylheptan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-[[(2S)-2-[[(2R,4S,5S)-5-[[(2S)-4-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(3S,4S,6R)-7-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-4-hydroxy-2,6-dimethyl-7-oxoheptan-3-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(3S,4S,6S)-6-[[(2S)-1-[[(2S)-4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxy-7-methyl-1-methylsulfanyloctan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C194H304N34O63S2 — CID 158187100

IUPAC(4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3S,5S)-5-[[(2S)-1-[[(2S)-4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-1-cyclohexyl-3,6-dihydroxy-6-methylheptan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-[[(2S)-2-[[(2R,4S,5S)-5-[[(2S)-4-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(3S,4S,6R)-7-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-4-hydroxy-2,6-dimethyl-7-oxoheptan-3-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(3S,4S,6S)-6-[[(2S)-1-[[(2S)-4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxy-7-methyl-1-methylsulfanyloctan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.CC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O)C(C)(C)O.CSCC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)[C@@H](O)C[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O)C(C)C
InChIInChI=1S/C46H72N8O15.C41H64N8O14.C38H60N6O12S.C36H57N7O11.C33H51N5O11S/c1-24(2)38(54-41(63)29(47)16-18-36(57)58)44(66)52-32(23-35(48)56)43(65)51-31(20-26-12-8-6-9-13-26)34(55)22-28(46(4,5)69)40(62)49-25(3)39(61)50-30(17-19-37(59)60)42(64)53-33(45(67)68)21-27-14-10-7-11-15-27;1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24;1-20(2)24(19-29(45)26(16-17-57-6)41-37(54)32(21(3)4)44-35(52)25(39)12-14-30(46)47)34(51)40-22(5)33(50)42-27(13-15-31(48)49)36(53)43-28(38(55)56)18-23-10-8-7-9-11-23;1-18(2)14-24(41-34(51)25(17-28(37)45)42-35(52)30(38)19(3)4)27(44)15-20(5)31(48)39-21(6)32(49)40-23(12-13-29(46)47)33(50)43-26(36(53)54)16-22-10-8-7-9-11-22;1-18(2)28(38-32(47)23(14-15-50-4)36-30(45)21(34)10-12-26(40)41)25(39)16-19(3)29(44)35-22(11-13-27(42)43)31(46)37-24(33(48)49)17-20-8-6-5-7-9-20/h7,10-11,14-15,24-26,28-34,38,55,69H,6,8-9,12-13,16-23,47H2,1-5H3,(H2,48,56)(H,49,62)(H,50,61)(H,51,65)(H,52,66)(H,53,64)(H,54,63)(H,57,58)(H,59,60)(H,67,68);7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63);7-11,20-22,24-29,32,45H,12-19,39H2,1-6H3,(H,40,51)(H,41,54)(H,42,50)(H,43,53)(H,44,52)(H,46,47)(H,48,49)(H,55,56);7-11,18-21,23-27,30,44H,12-17,38H2,1-6H3,(H2,37,45)(H,39,48)(H,40,49)(H,41,51)(H,42,52)(H,43,50)(H,46,47)(H,53,54);5-9,18-19,21-25,28,39H,10-17,34H2,1-4H3,(H,35,44)(H,36,45)(H,37,46)(H,38,47)(H,40,41)(H,42,43)(H,48,49)/t25-,28+,29-,30-,31-,32-,33?,34-,38-;22-,23+,25+,26+,27+,28+,29+,30+,34+;22-,24-,25-,26-,27-,28?,29-,32-;20-,21+,23+,24+,25+,26+,27+,30+;19-,21+,22+,23+,24+,25+,28+/m01011/s1
InChIKeyFZGUPNYQOLHIGG-QPDNNIFASA-N
MW4184.87 g/mol
LogP-3.53
Rot. Bonds134

About (4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3S,5S)-5-[[(2S)-1-[[(2S)-4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-1-cyclohexyl-3,6-dihydroxy-6-methylheptan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-[[(2S)-2-[[(2R,4S,5S)-5-[[(2S)-4-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(3S,4S,6R)-7-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-4-hydroxy-2,6-dimethyl-7-oxoheptan-3-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(3S,4S,6S)-6-[[(2S)-1-[[(2S)-4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxy-7-methyl-1-methylsulfanyloctan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3S,5S)-5-[[(2S)-1-[[(2S)-4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-1-cyclohexyl-3,6-dihydroxy-6-methylheptan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-[[(2S)-2-[[(2R,4S,5S)-5-[[(2S)-4-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(3S,4S,6R)-7-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-4-hydroxy-2,6-dimethyl-7-oxoheptan-3-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(3S,4S,6S)-6-[[(2S)-1-[[(2S)-4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxy-7-methyl-1-methylsulfanyloctan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 158187100) has the molecular formula C194H304N34O63S2 and a molecular weight of 4184.87 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3S,5S)-5-[[(2S)-1-[[(2S)-4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-1-cyclohexyl-3,6-dihydroxy-6-methylheptan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-[[(2S)-2-[[(2R,4S,5S)-5-[[(2S)-4-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(3S,4S,6R)-7-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-4-hydroxy-2,6-dimethyl-7-oxoheptan-3-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(3S,4S,6S)-6-[[(2S)-1-[[(2S)-4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxy-7-methyl-1-methylsulfanyloctan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3S,5S)-5-[[(2S)-1-[[(2S)-4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-1-cyclohexyl-3,6-dihydroxy-6-methylheptan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-[[(2S)-2-[[(2R,4S,5S)-5-[[(2S)-4-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(3S,4S,6R)-7-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-4-hydroxy-2,6-dimethyl-7-oxoheptan-3-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(3S,4S,6S)-6-[[(2S)-1-[[(2S)-4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxy-7-methyl-1-methylsulfanyloctan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
PubChem CID158187100
Molecular FormulaC194H304N34O63S2
Molecular Weight4184.87 g/mol
Exact Mass4182.11
IUPAC Name(4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3S,5S)-5-[[(2S)-1-[[(2S)-4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-1-cyclohexyl-3,6-dihydroxy-6-methylheptan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-[[(2S)-2-[[(2R,4S,5S)-5-[[(2S)-4-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(3S,4S,6R)-7-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-4-hydroxy-2,6-dimethyl-7-oxoheptan-3-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(3S,4S,6S)-6-[[(2S)-1-[[(2S)-4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxy-7-methyl-1-methylsulfanyloctan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.CC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O)C(C)(C)O.CSCC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)[C@@H](O)C[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O)C(C)C
InChIInChI=1S/C46H72N8O15.C41H64N8O14.C38H60N6O12S.C36H57N7O11.C33H51N5O11S/c1-24(2)38(54-41(63)29(47)16-18-36(57)58)44(66)52-32(23-35(48)56)43(65)51-31(20-26-12-8-6-9-13-26)34(55)22-28(46(4,5)69)40(62)49-25(3)39(61)50-30(17-19-37(59)60)42(64)53-33(45(67)68)21-27-14-10-7-11-15-27;1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24;1-20(2)24(19-29(45)26(16-17-57-6)41-37(54)32(21(3)4)44-35(52)25(39)12-14-30(46)47)34(51)40-22(5)33(50)42-27(13-15-31(48)49)36(53)43-28(38(55)56)18-23-10-8-7-9-11-23;1-18(2)14-24(41-34(51)25(17-28(37)45)42-35(52)30(38)19(3)4)27(44)15-20(5)31(48)39-21(6)32(49)40-23(12-13-29(46)47)33(50)43-26(36(53)54)16-22-10-8-7-9-11-22;1-18(2)28(38-32(47)23(14-15-50-4)36-30(45)21(34)10-12-26(40)41)25(39)16-19(3)29(44)35-22(11-13-27(42)43)31(46)37-24(33(48)49)17-20-8-6-5-7-9-20/h7,10-11,14-15,24-26,28-34,38,55,69H,6,8-9,12-13,16-23,47H2,1-5H3,(H2,48,56)(H,49,62)(H,50,61)(H,51,65)(H,52,66)(H,53,64)(H,54,63)(H,57,58)(H,59,60)(H,67,68);7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63);7-11,20-22,24-29,32,45H,12-19,39H2,1-6H3,(H,40,51)(H,41,54)(H,42,50)(H,43,53)(H,44,52)(H,46,47)(H,48,49)(H,55,56);7-11,18-21,23-27,30,44H,12-17,38H2,1-6H3,(H2,37,45)(H,39,48)(H,40,49)(H,41,51)(H,42,52)(H,43,50)(H,46,47)(H,53,54);5-9,18-19,21-25,28,39H,10-17,34H2,1-4H3,(H,35,44)(H,36,45)(H,37,46)(H,38,47)(H,40,41)(H,42,43)(H,48,49)/t25-,28+,29-,30-,31-,32-,33?,34-,38-;22-,23+,25+,26+,27+,28+,29+,30+,34+;22-,24-,25-,26-,27-,28?,29-,32-;20-,21+,23+,24+,25+,26+,27+,30+;19-,21+,22+,23+,24+,25+,28+/m01011/s1
InChIKeyFZGUPNYQOLHIGG-QPDNNIFASA-N
XLogP-3.53
TPSA1659.55 Ų
H-Bond Donors54
H-Bond Acceptors56
Rotatable Bonds134
Heavy Atoms293
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004184.87
LogP ≤ 5-3.53
H-Bond Donors ≤ 554
H-Bond Acceptors ≤ 1056

Analyze (4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3S,5S)-5-[[(2S)-1-[[(2S)-4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-1-cyclohexyl-3,6-dihydroxy-6-methylheptan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-[[(2S)-2-[[(2R,4S,5S)-5-[[(2S)-4-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(3S,4S,6R)-7-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-4-hydroxy-2,6-dimethyl-7-oxoheptan-3-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(3S,4S,6S)-6-[[(2S)-1-[[(2S)-4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxy-7-methyl-1-methylsulfanyloctan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-amino-5-[[1-[[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 156566911
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 10213783
4-amino-5-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22700424
(4S)-4-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid
CID 11094132
4-amino-5-[[1-[[1-[[4-[[3-carboxy-1-[[1-[[4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 75014627
(4S)-5-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 101389364
4-amino-5-[[1-[[4-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22700225
(4S)-4-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 175728058
5-[(1-carboxy-2-phenylethyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 22659770
(4S)-4-[[(2R,4S)-5-[[(2S)-2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-hydroxy-2,6-dimethylheptanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;butanoic acid
CID 142241169
2-[[2-[2-[[2-[[4-amino-2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 22414154
2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 70366236

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3S,5S)-5-[[(2S)-1-[[(2S)-4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-1-cyclohexyl-3,6-dihydroxy-6-methylheptan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-[[(2S)-2-[[(2R,4S,5S)-5-[[(2S)-4-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(3S,4S,6R)-7-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-4-hydroxy-2,6-dimethyl-7-oxoheptan-3-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(3S,4S,6S)-6-[[(2S)-1-[[(2S)-4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxy-7-methyl-1-methylsulfanyloctan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3S,5S)-5-[[(2S)-1-[[(2S)-4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-1-cyclohexyl-3,6-dihydroxy-6-methylheptan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-[[(2S)-2-[[(2R,4S,5S)-5-[[(2S)-4-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(3S,4S,6R)-7-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-4-hydroxy-2,6-dimethyl-7-oxoheptan-3-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(3S,4S,6S)-6-[[(2S)-1-[[(2S)-4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxy-7-methyl-1-methylsulfanyloctan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 158187100) is (4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3S,5S)-5-[[(2S)-1-[[(2S)-4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-1-cyclohexyl-3,6-dihydroxy-6-methylheptan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-[[(2S)-2-[[(2R,4S,5S)-5-[[(2S)-4-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(3S,4S,6R)-7-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-4-hydroxy-2,6-dimethyl-7-oxoheptan-3-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(3S,4S,6S)-6-[[(2S)-1-[[(2S)-4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxy-7-methyl-1-methylsulfanyloctan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3S,5S)-5-[[(2S)-1-[[(2S)-4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-1-cyclohexyl-3,6-dihydroxy-6-methylheptan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-[[(2S)-2-[[(2R,4S,5S)-5-[[(2S)-4-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(3S,4S,6R)-7-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-4-hydroxy-2,6-dimethyl-7-oxoheptan-3-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(3S,4S,6S)-6-[[(2S)-1-[[(2S)-4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxy-7-methyl-1-methylsulfanyloctan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3S,5S)-5-[[(2S)-1-[[(2S)-4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-1-cyclohexyl-3,6-dihydroxy-6-methylheptan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-[[(2S)-2-[[(2R,4S,5S)-5-[[(2S)-4-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(3S,4S,6R)-7-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-4-hydroxy-2,6-dimethyl-7-oxoheptan-3-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(3S,4S,6S)-6-[[(2S)-1-[[(2S)-4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxy-7-methyl-1-methylsulfanyloctan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.CC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O)C(C)(C)O.CSCC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)[C@@H](O)C[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O)C(C)C.
What is the InChIKey of (4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3S,5S)-5-[[(2S)-1-[[(2S)-4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-1-cyclohexyl-3,6-dihydroxy-6-methylheptan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-[[(2S)-2-[[(2R,4S,5S)-5-[[(2S)-4-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(3S,4S,6R)-7-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-4-hydroxy-2,6-dimethyl-7-oxoheptan-3-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(3S,4S,6S)-6-[[(2S)-1-[[(2S)-4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxy-7-methyl-1-methylsulfanyloctan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is FZGUPNYQOLHIGG-QPDNNIFASA-N. The full InChI is InChI=1S/C46H72N8O15.C41H64N8O14.C38H60N6O12S.C36H57N7O11.C33H51N5O11S/c1-24(2)38(54-41(63)29(47)16-18-36(57)58)44(66)52-32(23-35(48)56)43(65)51-31(20-26-12-8-6-9-13-26)34(55)22-28(46(4,5)69)40(62)49-25(3)39(61)50-30(17-19-37(59)60)42(64)53-33(45(67)68)21-27-14-10-7-11-15-27;1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24;1-20(2)24(19-29(45)26(16-17-57-6)41-37(54)32(21(3)4)44-35(52)25(39)12-14-30(46)47)34(51)40-22(5)33(50)42-27(13-15-31(48)49)36(53)43-28(38(55)56)18-23-10-8-7-9-11-23;1-18(2)14-24(41-34(51)25(17-28(37)45)42-35(52)30(38)19(3)4)27(44)15-20(5)31(48)39-21(6)32(49)40-23(12-13-29(46)47)33(50)43-26(36(53)54)16-22-10-8-7-9-11-22;1-18(2)28(38-32(47)23(14-15-50-4)36-30(45)21(34)10-12-26(40)41)25(39)16-19(3)29(44)35-22(11-13-27(42)43)31(46)37-24(33(48)49)17-20-8-6-5-7-9-20/h7,10-11,14-15,24-26,28-34,38,55,69H,6,8-9,12-13,16-23,47H2,1-5H3,(H2,48,56)(H,49,62)(H,50,61)(H,51,65)(H,52,66)(H,53,64)(H,54,63)(H,57,58)(H,59,60)(H,67,68);7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63);7-11,20-22,24-29,32,45H,12-19,39H2,1-6H3,(H,40,51)(H,41,54)(H,42,50)(H,43,53)(H,44,52)(H,46,47)(H,48,49)(H,55,56);7-11,18-21,23-27,30,44H,12-17,38H2,1-6H3,(H2,37,45)(H,39,48)(H,40,49)(H,41,51)(H,42,52)(H,43,50)(H,46,47)(H,53,54);5-9,18-19,21-25,28,39H,10-17,34H2,1-4H3,(H,35,44)(H,36,45)(H,37,46)(H,38,47)(H,40,41)(H,42,43)(H,48,49)/t25-,28+,29-,30-,31-,32-,33?,34-,38-;22-,23+,25+,26+,27+,28+,29+,30+,34+;22-,24-,25-,26-,27-,28?,29-,32-;20-,21+,23+,24+,25+,26+,27+,30+;19-,21+,22+,23+,24+,25+,28+/m01011/s1.
What are the key properties of (4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3S,5S)-5-[[(2S)-1-[[(2S)-4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-1-cyclohexyl-3,6-dihydroxy-6-methylheptan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-[[(2S)-2-[[(2R,4S,5S)-5-[[(2S)-4-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(3S,4S,6R)-7-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-4-hydroxy-2,6-dimethyl-7-oxoheptan-3-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(3S,4S,6S)-6-[[(2S)-1-[[(2S)-4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxy-7-methyl-1-methylsulfanyloctan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3S,5S)-5-[[(2S)-1-[[(2S)-4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-1-cyclohexyl-3,6-dihydroxy-6-methylheptan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-[[(2S)-2-[[(2R,4S,5S)-5-[[(2S)-4-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(3S,4S,6R)-7-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-4-hydroxy-2,6-dimethyl-7-oxoheptan-3-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(3S,4S,6S)-6-[[(2S)-1-[[(2S)-4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxy-7-methyl-1-methylsulfanyloctan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 4184.87 g/mol, XLogP of -3.53, 134 rotatable bonds, 54 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3S,5S)-5-[[(2S)-1-[[(2S)-4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-1-cyclohexyl-3,6-dihydroxy-6-methylheptan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-[[(2S)-2-[[(2R,4S,5S)-5-[[(2S)-4-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(3S,4S,6R)-7-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-4-hydroxy-2,6-dimethyl-7-oxoheptan-3-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(4S)-4-amino-5-[[(2S)-1-[[(3S,4S,6S)-6-[[(2S)-1-[[(2S)-4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxy-7-methyl-1-methylsulfanyloctan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 158187100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).