[(E,3S)-2-[(2Z,4E,6S,8R,9Z,12S,20R,21E,23Z,25Z,28S)-12-[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-14,30-dioxo-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.115,18.06,8]pentatriaconta-1(34),2,4,9,15,18(35),21,23,25,31-decaen-28-yl]-2-methylhex-4-en-3-yl] 4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoate;[(E,3S)-2-[(2Z,4E,6S,8R,9Z,12S,20R,21E,23Z,25Z,28S)-28-[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-14,30-dioxo-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.115,18.06,8]pentatriaconta-1(34),2,4,9,15,18(35),21,23,25,31-decaen-12-yl]-2-methylhex-4-en-3-yl] 4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-(2-aminoprop-2-enylcarbamoyl)pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoate

C213H282N40O49 — CID 158730593

IUPAC[(E,3S)-2-[(2Z,4E,6S,8R,9Z,12S,20R,21E,23Z,25Z,28S)-12-[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-14,30-dioxo-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.115,18.06,8]pentatriaconta-1(34),2,4,9,15,18(35),21,23,25,31-decaen-28-yl]-2-methylhex-4-en-3-yl] 4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoate;[(E,3S)-2-[(2Z,4E,6S,8R,9Z,12S,20R,21E,23Z,25Z,28S)-28-[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-14,30-dioxo-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.115,18.06,8]pentatriaconta-1(34),2,4,9,15,18(35),21,23,25,31-decaen-12-yl]-2-methylhex-4-en-3-yl] 4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-(2-aminoprop-2-enylcarbamoyl)pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoate
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)CCC(=O)O[C@@H](/C=C/C)C(C)(C)[C@@H]1C/C=C\C=C/C=C/[C@H](OC)Cc2nc(co2)C(=O)O[C@H](C(C)(C)[C@@H](O)/C=C/C)C/C=C\[C@H]2O[C@H]2/C=C/C=C/c2nc(co2)C(=O)O1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O.[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)CCC(=O)O[C@@H](/C=C/C)C(C)(C)[C@@H]1C/C=C\[C@H]2O[C@H]2/C=C/C=C/c2nc(co2)C(=O)O[C@H](C(C)(C)[C@@H](O)/C=C/C)C/C=C\C=C/C=C/[C@H](OC)Cc2nc(co2)C(=O)O1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)NCC(=C)N
InChIInChI=1S/C107H142N20O24.C106H140N20O25/c1-11-27-85(130)106(6,7)87-37-17-15-13-14-16-29-69(145-10)55-92-119-81(61-147-92)104(144)151-88(38-24-36-84-83(148-84)35-20-21-39-91-118-80(60-146-91)103(143)150-87)107(8,9)86(28-12-2)149-93(133)47-46-89(131)112-48-23-22-32-72(94(134)122-75(51-63(3)4)96(136)121-74(33-25-49-113-105(109)110)102(142)127-50-26-34-82(127)101(141)115-56-64(5)108)120-97(137)76(52-65-40-42-68(129)43-41-65)123-100(140)79(59-128)126-98(138)77(53-66-57-114-71-31-19-18-30-70(66)71)124-99(139)78(54-67-58-111-62-116-67)125-95(135)73-44-45-90(132)117-73;1-10-26-83(129)105(5,6)85-37-23-35-82-81(148-82)34-19-20-38-90-117-78(59-146-90)102(143)151-86(36-16-14-12-13-15-28-67(145-9)54-91-118-79(60-147-91)103(144)150-85)106(7,8)84(27-11-2)149-92(133)46-45-88(131)111-47-22-21-31-70(93(134)121-73(50-62(3)4)95(136)120-72(32-24-48-112-104(108)109)101(142)126-49-25-33-80(126)100(141)114-57-87(107)130)119-96(137)74(51-63-39-41-66(128)42-40-63)122-99(140)77(58-127)125-97(138)75(52-64-55-113-69-30-18-17-29-68(64)69)123-98(139)76(53-65-56-110-61-115-65)124-94(135)71-43-44-89(132)116-71/h11-21,24,27-31,35-36,39-43,57-58,60-63,69,72-79,82-88,114,128-130H,5,22-23,25-26,32-34,37-38,44-56,59,108H2,1-4,6-10H3,(H,111,116)(H,112,131)(H,115,141)(H,117,132)(H,120,137)(H,121,136)(H,122,134)(H,123,140)(H,124,139)(H,125,135)(H,126,138)(H4,109,110,113);10-20,23,26-30,34-35,38-42,55-56,59-62,67,70-77,80-86,113,127-129H,21-22,24-25,31-33,36-37,43-54,57-58H2,1-9H3,(H2,107,130)(H,110,115)(H,111,131)(H,114,141)(H,116,132)(H,119,137)(H,120,136)(H,121,134)(H,122,140)(H,123,139)(H,124,135)(H,125,138)(H4,108,109,112)/b14-13-,17-15-,27-11+,28-12+,29-16+,35-20+,36-24-,39-21+;13-12-,16-14-,26-10+,27-11+,28-15+,34-19+,35-23-,38-20+/t69-,72-,73-,74-,75-,76-,77-,78-,79-,82-,83-,84+,85-,86-,87-,88-;67-,70-,71-,72-,73-,74-,75-,76-,77-,80-,81-,82+,83-,84-,85-,86-/m00/s1
InChIKeyILAYSCMPCKALFI-NNNTVHARSA-N
MW4186.83 g/mol
LogP9.14
Rot. Bonds94

About [(E,3S)-2-[(2Z,4E,6S,8R,9Z,12S,20R,21E,23Z,25Z,28S)-12-[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-14,30-dioxo-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.115,18.06,8]pentatriaconta-1(34),2,4,9,15,18(35),21,23,25,31-decaen-28-yl]-2-methylhex-4-en-3-yl] 4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoate;[(E,3S)-2-[(2Z,4E,6S,8R,9Z,12S,20R,21E,23Z,25Z,28S)-28-[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-14,30-dioxo-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.115,18.06,8]pentatriaconta-1(34),2,4,9,15,18(35),21,23,25,31-decaen-12-yl]-2-methylhex-4-en-3-yl] 4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-(2-aminoprop-2-enylcarbamoyl)pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoate

[(E,3S)-2-[(2Z,4E,6S,8R,9Z,12S,20R,21E,23Z,25Z,28S)-12-[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-14,30-dioxo-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.115,18.06,8]pentatriaconta-1(34),2,4,9,15,18(35),21,23,25,31-decaen-28-yl]-2-methylhex-4-en-3-yl] 4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoate;[(E,3S)-2-[(2Z,4E,6S,8R,9Z,12S,20R,21E,23Z,25Z,28S)-28-[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-14,30-dioxo-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.115,18.06,8]pentatriaconta-1(34),2,4,9,15,18(35),21,23,25,31-decaen-12-yl]-2-methylhex-4-en-3-yl] 4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-(2-aminoprop-2-enylcarbamoyl)pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoate (PubChem CID 158730593) has the molecular formula C213H282N40O49 and a molecular weight of 4186.83 g/mol. Its IUPAC name is [(E,3S)-2-[(2Z,4E,6S,8R,9Z,12S,20R,21E,23Z,25Z,28S)-12-[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-14,30-dioxo-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.115,18.06,8]pentatriaconta-1(34),2,4,9,15,18(35),21,23,25,31-decaen-28-yl]-2-methylhex-4-en-3-yl] 4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoate;[(E,3S)-2-[(2Z,4E,6S,8R,9Z,12S,20R,21E,23Z,25Z,28S)-28-[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-14,30-dioxo-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.115,18.06,8]pentatriaconta-1(34),2,4,9,15,18(35),21,23,25,31-decaen-12-yl]-2-methylhex-4-en-3-yl] 4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-(2-aminoprop-2-enylcarbamoyl)pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name[(E,3S)-2-[(2Z,4E,6S,8R,9Z,12S,20R,21E,23Z,25Z,28S)-12-[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-14,30-dioxo-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.115,18.06,8]pentatriaconta-1(34),2,4,9,15,18(35),21,23,25,31-decaen-28-yl]-2-methylhex-4-en-3-yl] 4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoate;[(E,3S)-2-[(2Z,4E,6S,8R,9Z,12S,20R,21E,23Z,25Z,28S)-28-[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-14,30-dioxo-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.115,18.06,8]pentatriaconta-1(34),2,4,9,15,18(35),21,23,25,31-decaen-12-yl]-2-methylhex-4-en-3-yl] 4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-(2-aminoprop-2-enylcarbamoyl)pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoate
PubChem CID158730593
Molecular FormulaC213H282N40O49
Molecular Weight4186.83 g/mol
Exact Mass4184.08
IUPAC Name[(E,3S)-2-[(2Z,4E,6S,8R,9Z,12S,20R,21E,23Z,25Z,28S)-12-[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-14,30-dioxo-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.115,18.06,8]pentatriaconta-1(34),2,4,9,15,18(35),21,23,25,31-decaen-28-yl]-2-methylhex-4-en-3-yl] 4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoate;[(E,3S)-2-[(2Z,4E,6S,8R,9Z,12S,20R,21E,23Z,25Z,28S)-28-[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-14,30-dioxo-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.115,18.06,8]pentatriaconta-1(34),2,4,9,15,18(35),21,23,25,31-decaen-12-yl]-2-methylhex-4-en-3-yl] 4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-(2-aminoprop-2-enylcarbamoyl)pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoate
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)CCC(=O)O[C@@H](/C=C/C)C(C)(C)[C@@H]1C/C=C\C=C/C=C/[C@H](OC)Cc2nc(co2)C(=O)O[C@H](C(C)(C)[C@@H](O)/C=C/C)C/C=C\[C@H]2O[C@H]2/C=C/C=C/c2nc(co2)C(=O)O1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O.[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)CCC(=O)O[C@@H](/C=C/C)C(C)(C)[C@@H]1C/C=C\[C@H]2O[C@H]2/C=C/C=C/c2nc(co2)C(=O)O[C@H](C(C)(C)[C@@H](O)/C=C/C)C/C=C\C=C/C=C/[C@H](OC)Cc2nc(co2)C(=O)O1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)NCC(=C)N
InChIInChI=1S/C107H142N20O24.C106H140N20O25/c1-11-27-85(130)106(6,7)87-37-17-15-13-14-16-29-69(145-10)55-92-119-81(61-147-92)104(144)151-88(38-24-36-84-83(148-84)35-20-21-39-91-118-80(60-146-91)103(143)150-87)107(8,9)86(28-12-2)149-93(133)47-46-89(131)112-48-23-22-32-72(94(134)122-75(51-63(3)4)96(136)121-74(33-25-49-113-105(109)110)102(142)127-50-26-34-82(127)101(141)115-56-64(5)108)120-97(137)76(52-65-40-42-68(129)43-41-65)123-100(140)79(59-128)126-98(138)77(53-66-57-114-71-31-19-18-30-70(66)71)124-99(139)78(54-67-58-111-62-116-67)125-95(135)73-44-45-90(132)117-73;1-10-26-83(129)105(5,6)85-37-23-35-82-81(148-82)34-19-20-38-90-117-78(59-146-90)102(143)151-86(36-16-14-12-13-15-28-67(145-9)54-91-118-79(60-147-91)103(144)150-85)106(7,8)84(27-11-2)149-92(133)46-45-88(131)111-47-22-21-31-70(93(134)121-73(50-62(3)4)95(136)120-72(32-24-48-112-104(108)109)101(142)126-49-25-33-80(126)100(141)114-57-87(107)130)119-96(137)74(51-63-39-41-66(128)42-40-63)122-99(140)77(58-127)125-97(138)75(52-64-55-113-69-30-18-17-29-68(64)69)123-98(139)76(53-65-56-110-61-115-65)124-94(135)71-43-44-89(132)116-71/h11-21,24,27-31,35-36,39-43,57-58,60-63,69,72-79,82-88,114,128-130H,5,22-23,25-26,32-34,37-38,44-56,59,108H2,1-4,6-10H3,(H,111,116)(H,112,131)(H,115,141)(H,117,132)(H,120,137)(H,121,136)(H,122,134)(H,123,140)(H,124,139)(H,125,135)(H,126,138)(H4,109,110,113);10-20,23,26-30,34-35,38-42,55-56,59-62,67,70-77,80-86,113,127-129H,21-22,24-25,31-33,36-37,43-54,57-58H2,1-9H3,(H2,107,130)(H,110,115)(H,111,131)(H,114,141)(H,116,132)(H,119,137)(H,120,136)(H,121,134)(H,122,140)(H,123,139)(H,124,135)(H,125,138)(H4,108,109,112)/b14-13-,17-15-,27-11+,28-12+,29-16+,35-20+,36-24-,39-21+;13-12-,16-14-,26-10+,27-11+,28-15+,34-19+,35-23-,38-20+/t69-,72-,73-,74-,75-,76-,77-,78-,79-,82-,83-,84+,85-,86-,87-,88-;67-,70-,71-,72-,73-,74-,75-,76-,77-,80-,81-,82+,83-,84-,85-,86-/m00/s1
InChIKeyILAYSCMPCKALFI-NNNTVHARSA-N
XLogP9.14
TPSA1331.29 Ų
H-Bond Donors38
H-Bond Acceptors58
Rotatable Bonds94
Heavy Atoms302
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004186.83
LogP ≤ 59.14
H-Bond Donors ≤ 538
H-Bond Acceptors ≤ 1058

Analyze [(E,3S)-2-[(2Z,4E,6S,8R,9Z,12S,20R,21E,23Z,25Z,28S)-12-[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-14,30-dioxo-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.115,18.06,8]pentatriaconta-1(34),2,4,9,15,18(35),21,23,25,31-decaen-28-yl]-2-methylhex-4-en-3-yl] 4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoate;[(E,3S)-2-[(2Z,4E,6S,8R,9Z,12S,20R,21E,23Z,25Z,28S)-28-[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-14,30-dioxo-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.115,18.06,8]pentatriaconta-1(34),2,4,9,15,18(35),21,23,25,31-decaen-12-yl]-2-methylhex-4-en-3-yl] 4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-(2-aminoprop-2-enylcarbamoyl)pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[18-[3-[4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoyl]oxy-1-methoxy-2-methyl-1-oxohex-4-en-2-yl]-2,16-dioxo-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-hydroxy-2-methylhex-4-enoate
CID 91177841
methyl (E)-2-[(6Z,8E,10E,20Z,22E,24E)-18-[(E)-3-[4-[[(5R,8S)-5-[[(4S,7R)-7-[(2S)-2-(2-aminoprop-2-enylcarbamoyl)pyrrolidine-1-carbonyl]-10-carbamimidamido-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-9-(4-hydroxyphenyl)-7-oxononyl]amino]-4-oxobutanoyl]oxy-1-methoxy-2-methyl-1-oxohex-4-en-2-yl]-2,16-dioxo-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-hydroxy-2-methylhex-4-enoate
CID 161097837
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 4-[[6-[[(5R)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-4-oxobutanoate
CID 155569451
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 175775664
(2S)-N-[1-[[(2S)-1-[[1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 171114792
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-5-[[amino(hydrazinyl)methylidene]amino]-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 101109752
acetic acid;N-[1-[[1-[[1-[[1-[[2-[[1-[[1-[2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide;hydrate
CID 11979412
2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 171361049
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-(2-aminohydrazinyl)-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 59761241
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 175775652
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 102162949
N-[1-[[1-[[1-[[1-[[(2R)-1-[[1-[[5-(diaminomethylideneamino)-1-[2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 87233264

Frequently Asked Questions

What is the IUPAC name of [(E,3S)-2-[(2Z,4E,6S,8R,9Z,12S,20R,21E,23Z,25Z,28S)-12-[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-14,30-dioxo-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.115,18.06,8]pentatriaconta-1(34),2,4,9,15,18(35),21,23,25,31-decaen-28-yl]-2-methylhex-4-en-3-yl] 4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoate;[(E,3S)-2-[(2Z,4E,6S,8R,9Z,12S,20R,21E,23Z,25Z,28S)-28-[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-14,30-dioxo-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.115,18.06,8]pentatriaconta-1(34),2,4,9,15,18(35),21,23,25,31-decaen-12-yl]-2-methylhex-4-en-3-yl] 4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-(2-aminoprop-2-enylcarbamoyl)pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoate?
The IUPAC name of [(E,3S)-2-[(2Z,4E,6S,8R,9Z,12S,20R,21E,23Z,25Z,28S)-12-[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-14,30-dioxo-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.115,18.06,8]pentatriaconta-1(34),2,4,9,15,18(35),21,23,25,31-decaen-28-yl]-2-methylhex-4-en-3-yl] 4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoate;[(E,3S)-2-[(2Z,4E,6S,8R,9Z,12S,20R,21E,23Z,25Z,28S)-28-[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-14,30-dioxo-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.115,18.06,8]pentatriaconta-1(34),2,4,9,15,18(35),21,23,25,31-decaen-12-yl]-2-methylhex-4-en-3-yl] 4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-(2-aminoprop-2-enylcarbamoyl)pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoate (CID 158730593) is [(E,3S)-2-[(2Z,4E,6S,8R,9Z,12S,20R,21E,23Z,25Z,28S)-12-[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-14,30-dioxo-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.115,18.06,8]pentatriaconta-1(34),2,4,9,15,18(35),21,23,25,31-decaen-28-yl]-2-methylhex-4-en-3-yl] 4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoate;[(E,3S)-2-[(2Z,4E,6S,8R,9Z,12S,20R,21E,23Z,25Z,28S)-28-[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-14,30-dioxo-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.115,18.06,8]pentatriaconta-1(34),2,4,9,15,18(35),21,23,25,31-decaen-12-yl]-2-methylhex-4-en-3-yl] 4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-(2-aminoprop-2-enylcarbamoyl)pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoate.
What is the SMILES notation for [(E,3S)-2-[(2Z,4E,6S,8R,9Z,12S,20R,21E,23Z,25Z,28S)-12-[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-14,30-dioxo-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.115,18.06,8]pentatriaconta-1(34),2,4,9,15,18(35),21,23,25,31-decaen-28-yl]-2-methylhex-4-en-3-yl] 4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoate;[(E,3S)-2-[(2Z,4E,6S,8R,9Z,12S,20R,21E,23Z,25Z,28S)-28-[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-14,30-dioxo-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.115,18.06,8]pentatriaconta-1(34),2,4,9,15,18(35),21,23,25,31-decaen-12-yl]-2-methylhex-4-en-3-yl] 4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-(2-aminoprop-2-enylcarbamoyl)pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoate?
The canonical SMILES for [(E,3S)-2-[(2Z,4E,6S,8R,9Z,12S,20R,21E,23Z,25Z,28S)-12-[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-14,30-dioxo-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.115,18.06,8]pentatriaconta-1(34),2,4,9,15,18(35),21,23,25,31-decaen-28-yl]-2-methylhex-4-en-3-yl] 4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoate;[(E,3S)-2-[(2Z,4E,6S,8R,9Z,12S,20R,21E,23Z,25Z,28S)-28-[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-14,30-dioxo-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.115,18.06,8]pentatriaconta-1(34),2,4,9,15,18(35),21,23,25,31-decaen-12-yl]-2-methylhex-4-en-3-yl] 4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-(2-aminoprop-2-enylcarbamoyl)pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoate is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)CCC(=O)O[C@@H](/C=C/C)C(C)(C)[C@@H]1C/C=C\C=C/C=C/[C@H](OC)Cc2nc(co2)C(=O)O[C@H](C(C)(C)[C@@H](O)/C=C/C)C/C=C\[C@H]2O[C@H]2/C=C/C=C/c2nc(co2)C(=O)O1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O.[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)CCC(=O)O[C@@H](/C=C/C)C(C)(C)[C@@H]1C/C=C\[C@H]2O[C@H]2/C=C/C=C/c2nc(co2)C(=O)O[C@H](C(C)(C)[C@@H](O)/C=C/C)C/C=C\C=C/C=C/[C@H](OC)Cc2nc(co2)C(=O)O1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)NCC(=C)N.
What is the InChIKey of [(E,3S)-2-[(2Z,4E,6S,8R,9Z,12S,20R,21E,23Z,25Z,28S)-12-[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-14,30-dioxo-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.115,18.06,8]pentatriaconta-1(34),2,4,9,15,18(35),21,23,25,31-decaen-28-yl]-2-methylhex-4-en-3-yl] 4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoate;[(E,3S)-2-[(2Z,4E,6S,8R,9Z,12S,20R,21E,23Z,25Z,28S)-28-[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-14,30-dioxo-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.115,18.06,8]pentatriaconta-1(34),2,4,9,15,18(35),21,23,25,31-decaen-12-yl]-2-methylhex-4-en-3-yl] 4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-(2-aminoprop-2-enylcarbamoyl)pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoate?
The InChIKey is ILAYSCMPCKALFI-NNNTVHARSA-N. The full InChI is InChI=1S/C107H142N20O24.C106H140N20O25/c1-11-27-85(130)106(6,7)87-37-17-15-13-14-16-29-69(145-10)55-92-119-81(61-147-92)104(144)151-88(38-24-36-84-83(148-84)35-20-21-39-91-118-80(60-146-91)103(143)150-87)107(8,9)86(28-12-2)149-93(133)47-46-89(131)112-48-23-22-32-72(94(134)122-75(51-63(3)4)96(136)121-74(33-25-49-113-105(109)110)102(142)127-50-26-34-82(127)101(141)115-56-64(5)108)120-97(137)76(52-65-40-42-68(129)43-41-65)123-100(140)79(59-128)126-98(138)77(53-66-57-114-71-31-19-18-30-70(66)71)124-99(139)78(54-67-58-111-62-116-67)125-95(135)73-44-45-90(132)117-73;1-10-26-83(129)105(5,6)85-37-23-35-82-81(148-82)34-19-20-38-90-117-78(59-146-90)102(143)151-86(36-16-14-12-13-15-28-67(145-9)54-91-118-79(60-147-91)103(144)150-85)106(7,8)84(27-11-2)149-92(133)46-45-88(131)111-47-22-21-31-70(93(134)121-73(50-62(3)4)95(136)120-72(32-24-48-112-104(108)109)101(142)126-49-25-33-80(126)100(141)114-57-87(107)130)119-96(137)74(51-63-39-41-66(128)42-40-63)122-99(140)77(58-127)125-97(138)75(52-64-55-113-69-30-18-17-29-68(64)69)123-98(139)76(53-65-56-110-61-115-65)124-94(135)71-43-44-89(132)116-71/h11-21,24,27-31,35-36,39-43,57-58,60-63,69,72-79,82-88,114,128-130H,5,22-23,25-26,32-34,37-38,44-56,59,108H2,1-4,6-10H3,(H,111,116)(H,112,131)(H,115,141)(H,117,132)(H,120,137)(H,121,136)(H,122,134)(H,123,140)(H,124,139)(H,125,135)(H,126,138)(H4,109,110,113);10-20,23,26-30,34-35,38-42,55-56,59-62,67,70-77,80-86,113,127-129H,21-22,24-25,31-33,36-37,43-54,57-58H2,1-9H3,(H2,107,130)(H,110,115)(H,111,131)(H,114,141)(H,116,132)(H,119,137)(H,120,136)(H,121,134)(H,122,140)(H,123,139)(H,124,135)(H,125,138)(H4,108,109,112)/b14-13-,17-15-,27-11+,28-12+,29-16+,35-20+,36-24-,39-21+;13-12-,16-14-,26-10+,27-11+,28-15+,34-19+,35-23-,38-20+/t69-,72-,73-,74-,75-,76-,77-,78-,79-,82-,83-,84+,85-,86-,87-,88-;67-,70-,71-,72-,73-,74-,75-,76-,77-,80-,81-,82+,83-,84-,85-,86-/m00/s1.
What are the key properties of [(E,3S)-2-[(2Z,4E,6S,8R,9Z,12S,20R,21E,23Z,25Z,28S)-12-[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-14,30-dioxo-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.115,18.06,8]pentatriaconta-1(34),2,4,9,15,18(35),21,23,25,31-decaen-28-yl]-2-methylhex-4-en-3-yl] 4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoate;[(E,3S)-2-[(2Z,4E,6S,8R,9Z,12S,20R,21E,23Z,25Z,28S)-28-[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-14,30-dioxo-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.115,18.06,8]pentatriaconta-1(34),2,4,9,15,18(35),21,23,25,31-decaen-12-yl]-2-methylhex-4-en-3-yl] 4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-(2-aminoprop-2-enylcarbamoyl)pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoate?
[(E,3S)-2-[(2Z,4E,6S,8R,9Z,12S,20R,21E,23Z,25Z,28S)-12-[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-14,30-dioxo-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.115,18.06,8]pentatriaconta-1(34),2,4,9,15,18(35),21,23,25,31-decaen-28-yl]-2-methylhex-4-en-3-yl] 4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoate;[(E,3S)-2-[(2Z,4E,6S,8R,9Z,12S,20R,21E,23Z,25Z,28S)-28-[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-14,30-dioxo-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.115,18.06,8]pentatriaconta-1(34),2,4,9,15,18(35),21,23,25,31-decaen-12-yl]-2-methylhex-4-en-3-yl] 4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-(2-aminoprop-2-enylcarbamoyl)pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoate has a molecular weight of 4186.83 g/mol, XLogP of 9.14, 94 rotatable bonds, 38 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S)-2-[(2Z,4E,6S,8R,9Z,12S,20R,21E,23Z,25Z,28S)-12-[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-14,30-dioxo-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.115,18.06,8]pentatriaconta-1(34),2,4,9,15,18(35),21,23,25,31-decaen-28-yl]-2-methylhex-4-en-3-yl] 4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoate;[(E,3S)-2-[(2Z,4E,6S,8R,9Z,12S,20R,21E,23Z,25Z,28S)-28-[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-14,30-dioxo-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.115,18.06,8]pentatriaconta-1(34),2,4,9,15,18(35),21,23,25,31-decaen-12-yl]-2-methylhex-4-en-3-yl] 4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-(2-aminoprop-2-enylcarbamoyl)pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-4-oxobutanoate is sourced from PubChem (CID 158730593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).