2-[(13R,16S,22S,25S,31S,34S,37S,40S,43S,46S,49R)-49-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-13-carbamoyl-43-ethyl-46-[(1R)-1-hydroxyethyl]-25,37-bis(1H-indol-3-ylmethyl)-8,15,21,24,27,30,33,36,39,42,45,48,54,61-tetradecaoxo-22,34-di(propan-2-yl)-4,58,68-trioxa-11,51,64-trithia-1,7,14,20,23,26,29,32,35,38,41,44,47,55-tetradecazatetracyclo[38.20.5.57,55.016,20]heptacontan-31-yl]acetic acid

C91H134N20O24S3 — CID 163601143

IUPAC2-[(13R,16S,22S,25S,31S,34S,37S,40S,43S,46S,49R)-49-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-13-carbamoyl-43-ethyl-46-[(1R)-1-hydroxyethyl]-25,37-bis(1H-indol-3-ylmethyl)-8,15,21,24,27,30,33,36,39,42,45,48,54,61-tetradecaoxo-22,34-di(propan-2-yl)-4,58,68-trioxa-11,51,64-trithia-1,7,14,20,23,26,29,32,35,38,41,44,47,55-tetradecazatetracyclo[38.20.5.57,55.016,20]heptacontan-31-yl]acetic acid
SMILESCC[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(=O)[C@H](C)NC(=O)CN(C)C(=O)CCN)CSCCC(=O)N2CCOCCN3CCOCCN(CCOCC2)C(=O)CCSC[C@@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)CSCCC3=O
InChIInChI=1S/C91H134N20O24S3/c1-9-61-84(125)103-68-51-138-40-23-76(119)110-30-36-134-33-27-108(74(117)21-38-136-49-58(82(123)106-80(55(7)112)90(131)99-61)43-70(113)54(6)97-72(115)48-107(8)73(116)20-24-92)26-32-133-34-28-109(29-35-135-37-31-110)75(118)22-39-137-50-67(81(93)122)102-88(129)69-19-14-25-111(69)91(132)79(53(4)5)105-85(126)64(41-56-45-94-62-17-12-10-15-59(56)62)98-71(114)47-96-83(124)66(44-77(120)121)101-89(130)78(52(2)3)104-86(127)65(100-87(68)128)42-57-46-95-63-18-13-11-16-60(57)63/h10-13,15-18,45-46,52-55,58,61,64-69,78-80,94-95,112H,9,14,19-44,47-51,92H2,1-8H3,(H2,93,122)(H,96,124)(H,97,115)(H,98,114)(H,99,131)(H,100,128)(H,101,130)(H,102,129)(H,103,125)(H,104,127)(H,105,126)(H,106,123)(H,120,121)/t54-,55+,58-,61-,64-,65-,66-,67-,68+,69-,78-,79-,80-/m0/s1
InChIKeyBEBZGYIWXXQEHL-NVQYPXAASA-N
MW1988.39 g/mol
LogP-3.20
Rot. Bonds19

About 2-[(13R,16S,22S,25S,31S,34S,37S,40S,43S,46S,49R)-49-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-13-carbamoyl-43-ethyl-46-[(1R)-1-hydroxyethyl]-25,37-bis(1H-indol-3-ylmethyl)-8,15,21,24,27,30,33,36,39,42,45,48,54,61-tetradecaoxo-22,34-di(propan-2-yl)-4,58,68-trioxa-11,51,64-trithia-1,7,14,20,23,26,29,32,35,38,41,44,47,55-tetradecazatetracyclo[38.20.5.57,55.016,20]heptacontan-31-yl]acetic acid

2-[(13R,16S,22S,25S,31S,34S,37S,40S,43S,46S,49R)-49-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-13-carbamoyl-43-ethyl-46-[(1R)-1-hydroxyethyl]-25,37-bis(1H-indol-3-ylmethyl)-8,15,21,24,27,30,33,36,39,42,45,48,54,61-tetradecaoxo-22,34-di(propan-2-yl)-4,58,68-trioxa-11,51,64-trithia-1,7,14,20,23,26,29,32,35,38,41,44,47,55-tetradecazatetracyclo[38.20.5.57,55.016,20]heptacontan-31-yl]acetic acid (PubChem CID 163601143) has the molecular formula C91H134N20O24S3 and a molecular weight of 1988.39 g/mol. Its IUPAC name is 2-[(13R,16S,22S,25S,31S,34S,37S,40S,43S,46S,49R)-49-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-13-carbamoyl-43-ethyl-46-[(1R)-1-hydroxyethyl]-25,37-bis(1H-indol-3-ylmethyl)-8,15,21,24,27,30,33,36,39,42,45,48,54,61-tetradecaoxo-22,34-di(propan-2-yl)-4,58,68-trioxa-11,51,64-trithia-1,7,14,20,23,26,29,32,35,38,41,44,47,55-tetradecazatetracyclo[38.20.5.57,55.016,20]heptacontan-31-yl]acetic acid.

Molecular Properties

Compound Name2-[(13R,16S,22S,25S,31S,34S,37S,40S,43S,46S,49R)-49-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-13-carbamoyl-43-ethyl-46-[(1R)-1-hydroxyethyl]-25,37-bis(1H-indol-3-ylmethyl)-8,15,21,24,27,30,33,36,39,42,45,48,54,61-tetradecaoxo-22,34-di(propan-2-yl)-4,58,68-trioxa-11,51,64-trithia-1,7,14,20,23,26,29,32,35,38,41,44,47,55-tetradecazatetracyclo[38.20.5.57,55.016,20]heptacontan-31-yl]acetic acid
PubChem CID163601143
Molecular FormulaC91H134N20O24S3
Molecular Weight1988.39 g/mol
Exact Mass1986.90
IUPAC Name2-[(13R,16S,22S,25S,31S,34S,37S,40S,43S,46S,49R)-49-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-13-carbamoyl-43-ethyl-46-[(1R)-1-hydroxyethyl]-25,37-bis(1H-indol-3-ylmethyl)-8,15,21,24,27,30,33,36,39,42,45,48,54,61-tetradecaoxo-22,34-di(propan-2-yl)-4,58,68-trioxa-11,51,64-trithia-1,7,14,20,23,26,29,32,35,38,41,44,47,55-tetradecazatetracyclo[38.20.5.57,55.016,20]heptacontan-31-yl]acetic acid
SMILESCC[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(=O)[C@H](C)NC(=O)CN(C)C(=O)CCN)CSCCC(=O)N2CCOCCN3CCOCCN(CCOCC2)C(=O)CCSC[C@@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)CSCCC3=O
InChIInChI=1S/C91H134N20O24S3/c1-9-61-84(125)103-68-51-138-40-23-76(119)110-30-36-134-33-27-108(74(117)21-38-136-49-58(82(123)106-80(55(7)112)90(131)99-61)43-70(113)54(6)97-72(115)48-107(8)73(116)20-24-92)26-32-133-34-28-109(29-35-135-37-31-110)75(118)22-39-137-50-67(81(93)122)102-88(129)69-19-14-25-111(69)91(132)79(53(4)5)105-85(126)64(41-56-45-94-62-17-12-10-15-59(56)62)98-71(114)47-96-83(124)66(44-77(120)121)101-89(130)78(52(2)3)104-86(127)65(100-87(68)128)42-57-46-95-63-18-13-11-16-60(57)63/h10-13,15-18,45-46,52-55,58,61,64-69,78-80,94-95,112H,9,14,19-44,47-51,92H2,1-8H3,(H2,93,122)(H,96,124)(H,97,115)(H,98,114)(H,99,131)(H,100,128)(H,101,130)(H,102,129)(H,103,125)(H,104,127)(H,105,126)(H,106,123)(H,120,121)/t54-,55+,58-,61-,64-,65-,66-,67-,68+,69-,78-,79-,80-/m0/s1
InChIKeyBEBZGYIWXXQEHL-NVQYPXAASA-N
XLogP-3.20
TPSA624.63 Ų
H-Bond Donors17
H-Bond Acceptors27
Rotatable Bonds19
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001988.39
LogP ≤ 5-3.20
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1027

Analyze 2-[(13R,16S,22S,25S,31S,34S,37S,40S,43S,46S,49R)-49-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-13-carbamoyl-43-ethyl-46-[(1R)-1-hydroxyethyl]-25,37-bis(1H-indol-3-ylmethyl)-8,15,21,24,27,30,33,36,39,42,45,48,54,61-tetradecaoxo-22,34-di(propan-2-yl)-4,58,68-trioxa-11,51,64-trithia-1,7,14,20,23,26,29,32,35,38,41,44,47,55-tetradecazatetracyclo[38.20.5.57,55.016,20]heptacontan-31-yl]acetic acid with MolForge

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Related Compounds

2-[(10R,13S,19S,22S,28S,31S,34S,37S,40S,43S,46R,53R)-46-[(3S)-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-10-carbamoyl-40-ethyl-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-6,12,18,21,24,27,30,33,36,39,42,45,50,55-tetradecaoxo-19,31-di(propan-2-yl)-8,48,57-trithia-1,5,11,17,20,23,26,29,32,35,38,41,44,51-tetradecazahexacyclo[35.17.4.13,51.15,53.03,53.013,17]hexacontan-28-yl]acetic acid;2-[(10R,13S,19S,22S,28S,31S,34S,37R,40R,43S,46R)-46-[(3S)-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-10-carbamoyl-40-ethyl-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-5,12,18,21,24,27,30,33,36,39,42,45,51,55-tetradecaoxo-19,31-di(propan-2-yl)-8,48,58-trithia-1,4,11,17,20,23,26,29,32,35,38,44,52-tridecazatetracyclo[35.17.5.24,52.013,17]henhexacontan-28-yl]acetic acid;bis(carbon dioxide)
CID 163442149
2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-53,61,68-trimethoxy-2,9,15,18,21,24,27,30,33,36,39,42,48,74-tetradecaoxo-16,28-di(propan-2-yl)-5,45,77-trithia-1,8,14,17,20,23,26,29,32,35,41,49,57-tridecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid
CID 160884784
2-[(7R,10S,16S,19S,25S,28S,31S,34S,37R,40S,43R)-43-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-34,51-dimethyl-2,9,15,18,21,24,27,30,33,36,39,42,48-tridecaoxo-16,28-di(propan-2-yl)-5,45-dithia-1,8,14,17,20,23,26,29,32,35,41,49,51-tridecazatricyclo[47.3.2.010,14]tetrapentacontan-25-yl]acetic acid
CID 162301431
2-[(12R,15S,21S,24S,30S,33S,36S,39R,42S,45S,48R)-48-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-12-carbamoyl-42-ethyl-45-[(1R)-1-hydroxyethyl]-24,36-bis(1H-indol-3-ylmethyl)-8,14,20,23,26,29,32,35,38,41,44,47,52,63-tetradecaoxo-21,33-di(propan-2-yl)-10,50,65-trithia-2,4,7,13,19,22,25,28,31,34,37,40,43,46,53,56,58,59,62,69-icosazaheptacyclo[37.19.8.24,7.253,56.259,62.13,57.015,19]triheptaconta-1(58),2,57(69)-trien-30-yl]acetic acid
CID 156623855
3-[(9R,12S,18S,21S,27S,30S,33S,36R,39S,42S,45R)-45-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-9-carbamoyl-27-(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-21,33-bis(1H-indol-3-ylmethyl)-2,4,11,17,20,23,26,29,32,35,38,41,44,50,52,53,58-heptadecaoxo-18,30-di(propan-2-yl)-7,47,56-trithia-1,3,10,16,19,22,25,28,31,34,37,40,43,51-tetradecazatetracyclo[34.16.5.13,51.012,16]octapentacontan-39-yl]propanoic acid
CID 156623872
2-[45-[3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-9-carbamoyl-39-ethyl-1-hydroxy-42-(1-hydroxyethyl)-21,33-bis(1H-indol-3-ylmethyl)-4,4,11,17,20,23,26,29,32,35,38,41,44,50,50-pentadecaoxo-18,30-di(propan-2-yl)-4λ6,7,47,50λ6-tetrathia-3,10,16,19,22,25,28,31,34,37,43,51,53-tridecazatetracyclo[34.16.2.23,51.012,16]hexapentacontan-27-yl]acetic acid
CID 159671765
3-[(10R,13S,19S,22S,28S,31S,34S,37R,40S,43S,46R)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-10-carbamoyl-28-(carboxymethyl)-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-12,18,21,24,27,30,33,36,39,42,45-undecaoxo-19,31-di(propan-2-yl)-4,52,55-trioxa-8,48,59-trithia-11,17,20,23,26,29,32,35,38,41,44-undecazatetracyclo[35.17.6.13,53.013,17]henhexaconta-1(54),2,53(61)-trien-40-yl]propanoic acid
CID 156623841
2-[(8R,11S,17S,20S,26S,29S,32S,35S,38R,42R,43S,46R)-46-[(3S)-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-8-carbamoyl-1,42-dihydroxy-20,32-bis(1H-indol-3-ylmethyl)-4,10,16,19,22,25,28,31,34,37,45,50,57-tridecaoxo-17,29-di(propan-2-yl)-6,48-dithia-3,9,15,18,21,24,27,30,33,36,44,51,53-tridecazapentacyclo[33.17.2.23,51.238,43.011,15]octapentacontan-26-yl]acetic acid
CID 160807875
2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-9,15,18,21,24,27,30,33,36,39,42-undecaoxo-43-[(3S)-2-oxo-3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]-16,28-di(propan-2-yl)-5,45,50-trithia-8,14,17,20,23,26,29,32,35,41-decazatetracyclo[32.14.3.13,47.010,14]dopentaconta-1,3(52),47-trien-25-yl]acetic acid
CID 157314173
2-[(1S,4R,18R,21S,27S,30S,36S,39S,42S,45S,48S,52R)-4-[[(2S)-2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]propanoyl]amino]-18-carbamoyl-52-hydroxy-30,42-bis(1H-indol-3-ylmethyl)-45-methyl-3,8,14,20,26,29,32,35,38,41,44,47,53-tridecaoxo-27,39-di(propan-2-yl)-6,16-dithia-2,9,13,19,25,28,31,34,37,40,43,46,54-tridecaza-11-azoniapentacyclo[46.4.2.29,13.011,31.021,25]hexapentacontan-36-yl]acetic acid
CID 162128745
3-[(9R,12S,18S,21S,27S,30S,33S,36R,39S,42S,45R)-45-[[(2S)-2-[[4-[(5-amino-2-methyl-3-oxopentan-2-yl)-methylamino]-2-methyl-3-oxobutan-2-yl]amino]propanoyl]amino]-9-carbamoyl-27-(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-21,33-bis(1H-indol-3-ylmethyl)-5,11,17,20,23,26,29,32,35,38,41,44,49,56-tetradecaoxo-18,30-di(propan-2-yl)-7,47,58-trithia-1,4,10,16,19,22,25,28,31,34,37,40,43,50,55-pentadecazatricyclo[34.16.7.012,16]nonapentacontan-39-yl]propanoic acid
CID 155371384
2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-amino-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-2,2,9,15,18,21,24,27,30,33,36,39,42,48,48,74,74-heptadecaoxo-16,28-di(propan-2-yl)-2λ6,5,45,48λ6,74λ6,77-hexathia-1,8,14,17,20,23,26,29,32,35,41,49,53,57,61,68-hexadecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid;2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-amino-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-53,61,68-trimethoxy-2,2,9,15,18,21,24,27,30,33,36,39,42,48,48,74,74-heptadecaoxo-16,28-di(propan-2-yl)-2λ6,5,45,48λ6,74λ6,77-hexathia-1,8,14,17,20,23,26,29,32,35,41,49,57-tridecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid;bis(carbon dioxide)
CID 160929870

Frequently Asked Questions

What is the IUPAC name of 2-[(13R,16S,22S,25S,31S,34S,37S,40S,43S,46S,49R)-49-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-13-carbamoyl-43-ethyl-46-[(1R)-1-hydroxyethyl]-25,37-bis(1H-indol-3-ylmethyl)-8,15,21,24,27,30,33,36,39,42,45,48,54,61-tetradecaoxo-22,34-di(propan-2-yl)-4,58,68-trioxa-11,51,64-trithia-1,7,14,20,23,26,29,32,35,38,41,44,47,55-tetradecazatetracyclo[38.20.5.57,55.016,20]heptacontan-31-yl]acetic acid?
The IUPAC name of 2-[(13R,16S,22S,25S,31S,34S,37S,40S,43S,46S,49R)-49-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-13-carbamoyl-43-ethyl-46-[(1R)-1-hydroxyethyl]-25,37-bis(1H-indol-3-ylmethyl)-8,15,21,24,27,30,33,36,39,42,45,48,54,61-tetradecaoxo-22,34-di(propan-2-yl)-4,58,68-trioxa-11,51,64-trithia-1,7,14,20,23,26,29,32,35,38,41,44,47,55-tetradecazatetracyclo[38.20.5.57,55.016,20]heptacontan-31-yl]acetic acid (CID 163601143) is 2-[(13R,16S,22S,25S,31S,34S,37S,40S,43S,46S,49R)-49-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-13-carbamoyl-43-ethyl-46-[(1R)-1-hydroxyethyl]-25,37-bis(1H-indol-3-ylmethyl)-8,15,21,24,27,30,33,36,39,42,45,48,54,61-tetradecaoxo-22,34-di(propan-2-yl)-4,58,68-trioxa-11,51,64-trithia-1,7,14,20,23,26,29,32,35,38,41,44,47,55-tetradecazatetracyclo[38.20.5.57,55.016,20]heptacontan-31-yl]acetic acid.
What is the SMILES notation for 2-[(13R,16S,22S,25S,31S,34S,37S,40S,43S,46S,49R)-49-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-13-carbamoyl-43-ethyl-46-[(1R)-1-hydroxyethyl]-25,37-bis(1H-indol-3-ylmethyl)-8,15,21,24,27,30,33,36,39,42,45,48,54,61-tetradecaoxo-22,34-di(propan-2-yl)-4,58,68-trioxa-11,51,64-trithia-1,7,14,20,23,26,29,32,35,38,41,44,47,55-tetradecazatetracyclo[38.20.5.57,55.016,20]heptacontan-31-yl]acetic acid?
The canonical SMILES for 2-[(13R,16S,22S,25S,31S,34S,37S,40S,43S,46S,49R)-49-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-13-carbamoyl-43-ethyl-46-[(1R)-1-hydroxyethyl]-25,37-bis(1H-indol-3-ylmethyl)-8,15,21,24,27,30,33,36,39,42,45,48,54,61-tetradecaoxo-22,34-di(propan-2-yl)-4,58,68-trioxa-11,51,64-trithia-1,7,14,20,23,26,29,32,35,38,41,44,47,55-tetradecazatetracyclo[38.20.5.57,55.016,20]heptacontan-31-yl]acetic acid is CC[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(=O)[C@H](C)NC(=O)CN(C)C(=O)CCN)CSCCC(=O)N2CCOCCN3CCOCCN(CCOCC2)C(=O)CCSC[C@@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)CSCCC3=O.
What is the InChIKey of 2-[(13R,16S,22S,25S,31S,34S,37S,40S,43S,46S,49R)-49-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-13-carbamoyl-43-ethyl-46-[(1R)-1-hydroxyethyl]-25,37-bis(1H-indol-3-ylmethyl)-8,15,21,24,27,30,33,36,39,42,45,48,54,61-tetradecaoxo-22,34-di(propan-2-yl)-4,58,68-trioxa-11,51,64-trithia-1,7,14,20,23,26,29,32,35,38,41,44,47,55-tetradecazatetracyclo[38.20.5.57,55.016,20]heptacontan-31-yl]acetic acid?
The InChIKey is BEBZGYIWXXQEHL-NVQYPXAASA-N. The full InChI is InChI=1S/C91H134N20O24S3/c1-9-61-84(125)103-68-51-138-40-23-76(119)110-30-36-134-33-27-108(74(117)21-38-136-49-58(82(123)106-80(55(7)112)90(131)99-61)43-70(113)54(6)97-72(115)48-107(8)73(116)20-24-92)26-32-133-34-28-109(29-35-135-37-31-110)75(118)22-39-137-50-67(81(93)122)102-88(129)69-19-14-25-111(69)91(132)79(53(4)5)105-85(126)64(41-56-45-94-62-17-12-10-15-59(56)62)98-71(114)47-96-83(124)66(44-77(120)121)101-89(130)78(52(2)3)104-86(127)65(100-87(68)128)42-57-46-95-63-18-13-11-16-60(57)63/h10-13,15-18,45-46,52-55,58,61,64-69,78-80,94-95,112H,9,14,19-44,47-51,92H2,1-8H3,(H2,93,122)(H,96,124)(H,97,115)(H,98,114)(H,99,131)(H,100,128)(H,101,130)(H,102,129)(H,103,125)(H,104,127)(H,105,126)(H,106,123)(H,120,121)/t54-,55+,58-,61-,64-,65-,66-,67-,68+,69-,78-,79-,80-/m0/s1.
What are the key properties of 2-[(13R,16S,22S,25S,31S,34S,37S,40S,43S,46S,49R)-49-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-13-carbamoyl-43-ethyl-46-[(1R)-1-hydroxyethyl]-25,37-bis(1H-indol-3-ylmethyl)-8,15,21,24,27,30,33,36,39,42,45,48,54,61-tetradecaoxo-22,34-di(propan-2-yl)-4,58,68-trioxa-11,51,64-trithia-1,7,14,20,23,26,29,32,35,38,41,44,47,55-tetradecazatetracyclo[38.20.5.57,55.016,20]heptacontan-31-yl]acetic acid?
2-[(13R,16S,22S,25S,31S,34S,37S,40S,43S,46S,49R)-49-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-13-carbamoyl-43-ethyl-46-[(1R)-1-hydroxyethyl]-25,37-bis(1H-indol-3-ylmethyl)-8,15,21,24,27,30,33,36,39,42,45,48,54,61-tetradecaoxo-22,34-di(propan-2-yl)-4,58,68-trioxa-11,51,64-trithia-1,7,14,20,23,26,29,32,35,38,41,44,47,55-tetradecazatetracyclo[38.20.5.57,55.016,20]heptacontan-31-yl]acetic acid has a molecular weight of 1988.39 g/mol, XLogP of -3.20, 19 rotatable bonds, 17 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(13R,16S,22S,25S,31S,34S,37S,40S,43S,46S,49R)-49-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-13-carbamoyl-43-ethyl-46-[(1R)-1-hydroxyethyl]-25,37-bis(1H-indol-3-ylmethyl)-8,15,21,24,27,30,33,36,39,42,45,48,54,61-tetradecaoxo-22,34-di(propan-2-yl)-4,58,68-trioxa-11,51,64-trithia-1,7,14,20,23,26,29,32,35,38,41,44,47,55-tetradecazatetracyclo[38.20.5.57,55.016,20]heptacontan-31-yl]acetic acid is sourced from PubChem (CID 163601143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).