(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-acetamido-3-methyl-3-sulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid;(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]-methylamino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid;(2R,5S)-5-[[(2S,5S)-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[(4-acetylbenzoyl)amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-2-tert-butyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid;(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-[(4-acetylbenzoyl)amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]-methylamino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid

C234H367N47O47S2 — CID 159949249

IUPAC(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-acetamido-3-methyl-3-sulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid;(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]-methylamino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid;(2R,5S)-5-[[(2S,5S)-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[(4-acetylbenzoyl)amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-2-tert-butyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid;(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-[(4-acetylbenzoyl)amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]-methylamino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid
SMILESCC(=O)N[C@@H](CCCCNC(=O)CCS)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)C[C@@H](CC(C)C)C(=O)O)C(C)(C)C.CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)C[C@@H](CC(C)C)C(=O)O)C(C)(C)C)C(C)(C)S.CC(=O)c1ccc(C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)C[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)CC(CC(C)C)C(=O)O)C(C)(C)C)cc1.CC(=O)c1ccc(C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)CC(C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](Cc2ccc(O)cc2)C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C62H94N12O12.C61H93N13O12.C58H94N12O12S.C53H86N10O11S/c1-37(2)32-44(59(85)86)36-52(79)53(62(4,5)6)71-55(81)43(33-39-19-25-45(76)26-20-39)35-51(78)48-17-12-30-73(48)56(82)42(14-10-28-68-60(64)65)34-50(77)47(16-11-29-69-61(66)67)72(7)58(84)49-18-13-31-74(49)57(83)46(15-8-9-27-63)70-54(80)41-23-21-40(22-24-41)38(3)75;1-36(2)32-46(71-54(81)48-17-12-30-73(48)55(82)45(14-8-9-27-62)70-52(79)40-23-21-39(22-24-40)37(3)75)56(83)74-31-13-18-49(74)57(84)72(7)47(16-11-29-68-60(65)66)51(78)35-43(61(4,5)6)53(80)69-44(15-10-28-67-59(63)64)50(77)34-41(58(85)86)33-38-19-25-42(76)26-20-38;1-35(2)30-40(55(81)82)34-48(75)50(58(4,5)6)67-51(77)39(31-37-19-21-41(72)22-20-37)33-47(74)44-17-12-27-69(44)52(78)38(14-10-25-64-56(59)60)32-46(73)43(16-11-26-65-57(61)62)68(7)54(80)45-18-13-28-70(45)53(79)42(66-36(3)71)15-8-9-24-63-49(76)23-29-83;1-31(2)27-35(50(73)74)30-42(67)43(52(4,5)6)60-45(68)34(28-33-19-21-36(65)22-20-33)29-41(66)38-17-13-25-62(38)48(71)40(16-12-24-57-51(55)56)61(9)47(70)37(15-10-11-23-54)59-46(69)39-18-14-26-63(39)49(72)44(53(7,8)75)58-32(3)64/h19-26,37,42-44,46-49,53,76H,8-18,27-36,63H2,1-7H3,(H,70,80)(H,71,81)(H,85,86)(H4,64,65,68)(H4,66,67,69);19-26,36,41,43-49,76H,8-18,27-35,62H2,1-7H3,(H,69,80)(H,70,79)(H,71,81)(H,85,86)(H4,63,64,67)(H4,65,66,68);19-22,35,38-40,42-45,50,72,83H,8-18,23-34H2,1-7H3,(H,63,76)(H,66,71)(H,67,77)(H,81,82)(H4,59,60,64)(H4,61,62,65);19-22,31,34-35,37-40,43-44,65,75H,10-18,23-30,54H2,1-9H3,(H,58,64)(H,59,69)(H,60,68)(H,73,74)(H4,55,56,57)/t42-,43-,44?,46+,47+,48+,49+,53-;41-,43?,44+,45+,46+,47+,48+,49+;38-,39-,40-,42+,43+,44+,45+,50-;34-,35-,37+,38+,39+,40+,43-,44-/m1111/s1
InChIKeyOBWUYPSJEHMTKR-ZBQCRQFDSA-N
MW4654.93 g/mol
LogP10.43
Rot. Bonds134

About (2R,5S)-5-[[(2R)-4-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-acetamido-3-methyl-3-sulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid;(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]-methylamino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid;(2R,5S)-5-[[(2S,5S)-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[(4-acetylbenzoyl)amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-2-tert-butyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid;(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-[(4-acetylbenzoyl)amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]-methylamino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid

(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-acetamido-3-methyl-3-sulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid;(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]-methylamino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid;(2R,5S)-5-[[(2S,5S)-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[(4-acetylbenzoyl)amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-2-tert-butyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid;(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-[(4-acetylbenzoyl)amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]-methylamino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid (PubChem CID 159949249) has the molecular formula C234H367N47O47S2 and a molecular weight of 4654.93 g/mol. Its IUPAC name is (2R,5S)-5-[[(2R)-4-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-acetamido-3-methyl-3-sulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid;(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]-methylamino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid;(2R,5S)-5-[[(2S,5S)-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[(4-acetylbenzoyl)amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-2-tert-butyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid;(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-[(4-acetylbenzoyl)amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]-methylamino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid.

Molecular Properties

Compound Name(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-acetamido-3-methyl-3-sulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid;(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]-methylamino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid;(2R,5S)-5-[[(2S,5S)-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[(4-acetylbenzoyl)amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-2-tert-butyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid;(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-[(4-acetylbenzoyl)amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]-methylamino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid
PubChem CID159949249
Molecular FormulaC234H367N47O47S2
Molecular Weight4654.93 g/mol
Exact Mass4651.72
IUPAC Name(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-acetamido-3-methyl-3-sulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid;(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]-methylamino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid;(2R,5S)-5-[[(2S,5S)-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[(4-acetylbenzoyl)amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-2-tert-butyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid;(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-[(4-acetylbenzoyl)amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]-methylamino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid
SMILESCC(=O)N[C@@H](CCCCNC(=O)CCS)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)C[C@@H](CC(C)C)C(=O)O)C(C)(C)C.CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)C[C@@H](CC(C)C)C(=O)O)C(C)(C)C)C(C)(C)S.CC(=O)c1ccc(C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)C[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)CC(CC(C)C)C(=O)O)C(C)(C)C)cc1.CC(=O)c1ccc(C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)CC(C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](Cc2ccc(O)cc2)C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C62H94N12O12.C61H93N13O12.C58H94N12O12S.C53H86N10O11S/c1-37(2)32-44(59(85)86)36-52(79)53(62(4,5)6)71-55(81)43(33-39-19-25-45(76)26-20-39)35-51(78)48-17-12-30-73(48)56(82)42(14-10-28-68-60(64)65)34-50(77)47(16-11-29-69-61(66)67)72(7)58(84)49-18-13-31-74(49)57(83)46(15-8-9-27-63)70-54(80)41-23-21-40(22-24-41)38(3)75;1-36(2)32-46(71-54(81)48-17-12-30-73(48)55(82)45(14-8-9-27-62)70-52(79)40-23-21-39(22-24-40)37(3)75)56(83)74-31-13-18-49(74)57(84)72(7)47(16-11-29-68-60(65)66)51(78)35-43(61(4,5)6)53(80)69-44(15-10-28-67-59(63)64)50(77)34-41(58(85)86)33-38-19-25-42(76)26-20-38;1-35(2)30-40(55(81)82)34-48(75)50(58(4,5)6)67-51(77)39(31-37-19-21-41(72)22-20-37)33-47(74)44-17-12-27-69(44)52(78)38(14-10-25-64-56(59)60)32-46(73)43(16-11-26-65-57(61)62)68(7)54(80)45-18-13-28-70(45)53(79)42(66-36(3)71)15-8-9-24-63-49(76)23-29-83;1-31(2)27-35(50(73)74)30-42(67)43(52(4,5)6)60-45(68)34(28-33-19-21-36(65)22-20-33)29-41(66)38-17-13-25-62(38)48(71)40(16-12-24-57-51(55)56)61(9)47(70)37(15-10-11-23-54)59-46(69)39-18-14-26-63(39)49(72)44(53(7,8)75)58-32(3)64/h19-26,37,42-44,46-49,53,76H,8-18,27-36,63H2,1-7H3,(H,70,80)(H,71,81)(H,85,86)(H4,64,65,68)(H4,66,67,69);19-26,36,41,43-49,76H,8-18,27-35,62H2,1-7H3,(H,69,80)(H,70,79)(H,71,81)(H,85,86)(H4,63,64,67)(H4,65,66,68);19-22,35,38-40,42-45,50,72,83H,8-18,23-34H2,1-7H3,(H,63,76)(H,66,71)(H,67,77)(H,81,82)(H4,59,60,64)(H4,61,62,65);19-22,31,34-35,37-40,43-44,65,75H,10-18,23-30,54H2,1-9H3,(H,58,64)(H,59,69)(H,60,68)(H,73,74)(H4,55,56,57)/t42-,43-,44?,46+,47+,48+,49+,53-;41-,43?,44+,45+,46+,47+,48+,49+;38-,39-,40-,42+,43+,44+,45+,50-;34-,35-,37+,38+,39+,40+,43-,44-/m1111/s1
InChIKeyOBWUYPSJEHMTKR-ZBQCRQFDSA-N
XLogP10.43
TPSA1527.64 Ų
H-Bond Donors38
H-Bond Acceptors55
Rotatable Bonds134
Heavy Atoms330
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004654.93
LogP ≤ 510.43
H-Bond Donors ≤ 538
H-Bond Acceptors ≤ 1055

Analyze (2R,5S)-5-[[(2R)-4-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-acetamido-3-methyl-3-sulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid;(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]-methylamino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid;(2R,5S)-5-[[(2S,5S)-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[(4-acetylbenzoyl)amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-2-tert-butyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid;(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-[(4-acetylbenzoyl)amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]-methylamino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid with MolForge

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Related Compounds

(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-aminoethyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid;(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5R)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-aminoethyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid
CID 161424323
(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-9-amino-2-(2-aminoethyl)-4-oxononanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid
CID 160511593
(2R,5S)-5-[[(2S,5S)-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-6-aminohexanoyl]pyrrolidin-2-yl]methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-2-tert-butyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid
CID 160970268
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-(5-aminopentanoylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid
CID 46837503
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[6-(dimethylamino)hexanoylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid
CID 46837375
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[2-[[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanoyl]amino]acetyl]amino]hexyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid
CID 11847168
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[5-(propan-2-ylamino)pentanoylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid
CID 46866527
(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 71726686
(2S)-1-[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2R)-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 162669387
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[5-(diethylamino)pentanoylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 66562408
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[5-(diethylamino)pentanoylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid
CID 46866525
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-6-amino-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid
CID 10953373

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[(2R)-4-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-acetamido-3-methyl-3-sulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid;(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]-methylamino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid;(2R,5S)-5-[[(2S,5S)-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[(4-acetylbenzoyl)amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-2-tert-butyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid;(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-[(4-acetylbenzoyl)amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]-methylamino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid?
The IUPAC name of (2R,5S)-5-[[(2R)-4-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-acetamido-3-methyl-3-sulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid;(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]-methylamino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid;(2R,5S)-5-[[(2S,5S)-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[(4-acetylbenzoyl)amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-2-tert-butyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid;(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-[(4-acetylbenzoyl)amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]-methylamino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid (CID 159949249) is (2R,5S)-5-[[(2R)-4-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-acetamido-3-methyl-3-sulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid;(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]-methylamino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid;(2R,5S)-5-[[(2S,5S)-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[(4-acetylbenzoyl)amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-2-tert-butyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid;(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-[(4-acetylbenzoyl)amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]-methylamino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid.
What is the SMILES notation for (2R,5S)-5-[[(2R)-4-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-acetamido-3-methyl-3-sulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid;(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]-methylamino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid;(2R,5S)-5-[[(2S,5S)-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[(4-acetylbenzoyl)amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-2-tert-butyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid;(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-[(4-acetylbenzoyl)amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]-methylamino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid?
The canonical SMILES for (2R,5S)-5-[[(2R)-4-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-acetamido-3-methyl-3-sulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid;(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]-methylamino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid;(2R,5S)-5-[[(2S,5S)-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[(4-acetylbenzoyl)amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-2-tert-butyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid;(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-[(4-acetylbenzoyl)amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]-methylamino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid is CC(=O)N[C@@H](CCCCNC(=O)CCS)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)C[C@@H](CC(C)C)C(=O)O)C(C)(C)C.CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)C[C@@H](CC(C)C)C(=O)O)C(C)(C)C)C(C)(C)S.CC(=O)c1ccc(C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)C[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)CC(CC(C)C)C(=O)O)C(C)(C)C)cc1.CC(=O)c1ccc(C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)CC(C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](Cc2ccc(O)cc2)C(=O)O)C(C)(C)C)cc1.
What is the InChIKey of (2R,5S)-5-[[(2R)-4-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-acetamido-3-methyl-3-sulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid;(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]-methylamino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid;(2R,5S)-5-[[(2S,5S)-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[(4-acetylbenzoyl)amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-2-tert-butyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid;(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-[(4-acetylbenzoyl)amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]-methylamino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid?
The InChIKey is OBWUYPSJEHMTKR-ZBQCRQFDSA-N. The full InChI is InChI=1S/C62H94N12O12.C61H93N13O12.C58H94N12O12S.C53H86N10O11S/c1-37(2)32-44(59(85)86)36-52(79)53(62(4,5)6)71-55(81)43(33-39-19-25-45(76)26-20-39)35-51(78)48-17-12-30-73(48)56(82)42(14-10-28-68-60(64)65)34-50(77)47(16-11-29-69-61(66)67)72(7)58(84)49-18-13-31-74(49)57(83)46(15-8-9-27-63)70-54(80)41-23-21-40(22-24-41)38(3)75;1-36(2)32-46(71-54(81)48-17-12-30-73(48)55(82)45(14-8-9-27-62)70-52(79)40-23-21-39(22-24-40)37(3)75)56(83)74-31-13-18-49(74)57(84)72(7)47(16-11-29-68-60(65)66)51(78)35-43(61(4,5)6)53(80)69-44(15-10-28-67-59(63)64)50(77)34-41(58(85)86)33-38-19-25-42(76)26-20-38;1-35(2)30-40(55(81)82)34-48(75)50(58(4,5)6)67-51(77)39(31-37-19-21-41(72)22-20-37)33-47(74)44-17-12-27-69(44)52(78)38(14-10-25-64-56(59)60)32-46(73)43(16-11-26-65-57(61)62)68(7)54(80)45-18-13-28-70(45)53(79)42(66-36(3)71)15-8-9-24-63-49(76)23-29-83;1-31(2)27-35(50(73)74)30-42(67)43(52(4,5)6)60-45(68)34(28-33-19-21-36(65)22-20-33)29-41(66)38-17-13-25-62(38)48(71)40(16-12-24-57-51(55)56)61(9)47(70)37(15-10-11-23-54)59-46(69)39-18-14-26-63(39)49(72)44(53(7,8)75)58-32(3)64/h19-26,37,42-44,46-49,53,76H,8-18,27-36,63H2,1-7H3,(H,70,80)(H,71,81)(H,85,86)(H4,64,65,68)(H4,66,67,69);19-26,36,41,43-49,76H,8-18,27-35,62H2,1-7H3,(H,69,80)(H,70,79)(H,71,81)(H,85,86)(H4,63,64,67)(H4,65,66,68);19-22,35,38-40,42-45,50,72,83H,8-18,23-34H2,1-7H3,(H,63,76)(H,66,71)(H,67,77)(H,81,82)(H4,59,60,64)(H4,61,62,65);19-22,31,34-35,37-40,43-44,65,75H,10-18,23-30,54H2,1-9H3,(H,58,64)(H,59,69)(H,60,68)(H,73,74)(H4,55,56,57)/t42-,43-,44?,46+,47+,48+,49+,53-;41-,43?,44+,45+,46+,47+,48+,49+;38-,39-,40-,42+,43+,44+,45+,50-;34-,35-,37+,38+,39+,40+,43-,44-/m1111/s1.
What are the key properties of (2R,5S)-5-[[(2R)-4-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-acetamido-3-methyl-3-sulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid;(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]-methylamino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid;(2R,5S)-5-[[(2S,5S)-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[(4-acetylbenzoyl)amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-2-tert-butyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid;(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-[(4-acetylbenzoyl)amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]-methylamino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid?
(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-acetamido-3-methyl-3-sulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid;(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]-methylamino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid;(2R,5S)-5-[[(2S,5S)-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[(4-acetylbenzoyl)amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-2-tert-butyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid;(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-[(4-acetylbenzoyl)amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]-methylamino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid has a molecular weight of 4654.93 g/mol, XLogP of 10.43, 134 rotatable bonds, 38 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[[(2R)-4-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-acetamido-3-methyl-3-sulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid;(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]-methylamino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid;(2R,5S)-5-[[(2S,5S)-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[(4-acetylbenzoyl)amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-2-tert-butyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid;(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-[(4-acetylbenzoyl)amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]-methylamino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid is sourced from PubChem (CID 159949249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).