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

C88H130N22O23S3 — CID 155371384

IUPAC3-[(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
SMILESCC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CSCC(=O)NCCN(CCNC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O)CCNC(=O)CSC[C@H](NC(=O)[C@H](C)NC(C)(C)C(=O)CN(C)C(C)(C)C(=O)CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N2
InChIInChI=1S/C88H130N22O23S3/c1-46(2)72-84(131)100-59(35-71(120)121)77(124)96-38-66(114)97-57(33-50-36-94-54-19-14-12-17-52(50)54)79(126)105-73(47(3)4)86(133)110-29-16-21-63(110)83(130)101-60(75(90)122)40-134-43-67(115)91-26-30-109-31-27-92-68(116)44-135-41-61(81(128)99-58(80(127)104-72)34-51-37-95-55-20-15-13-18-53(51)55)103-78(125)56(22-23-70(118)119)98-85(132)74(49(6)111)106-82(129)62(42-136-45-69(117)93-28-32-109)102-76(123)48(5)107-87(7,8)65(113)39-108(11)88(9,10)64(112)24-25-89/h12-15,17-20,36-37,46-49,56-63,72-74,94-95,107,111H,16,21-35,38-45,89H2,1-11H3,(H2,90,122)(H,91,115)(H,92,116)(H,93,117)(H,96,124)(H,97,114)(H,98,132)(H,99,128)(H,100,131)(H,101,130)(H,102,123)(H,103,125)(H,104,127)(H,105,126)(H,106,129)(H,118,119)(H,120,121)/t48-,49+,56-,57-,58-,59-,60-,61-,62-,63-,72-,73-,74-/m0/s1
InChIKeyJTPXYADEWKACMB-GPXBSWSISA-N
MW1960.34 g/mol
LogP-5.26
Rot. Bonds24

About 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

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 (PubChem CID 155371384) has the molecular formula C88H130N22O23S3 and a molecular weight of 1960.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID155371384
Molecular FormulaC88H130N22O23S3
Molecular Weight1960.34 g/mol
Exact Mass1958.88
IUPAC Name3-[(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
SMILESCC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CSCC(=O)NCCN(CCNC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O)CCNC(=O)CSC[C@H](NC(=O)[C@H](C)NC(C)(C)C(=O)CN(C)C(C)(C)C(=O)CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N2
InChIInChI=1S/C88H130N22O23S3/c1-46(2)72-84(131)100-59(35-71(120)121)77(124)96-38-66(114)97-57(33-50-36-94-54-19-14-12-17-52(50)54)79(126)105-73(47(3)4)86(133)110-29-16-21-63(110)83(130)101-60(75(90)122)40-134-43-67(115)91-26-30-109-31-27-92-68(116)44-135-41-61(81(128)99-58(80(127)104-72)34-51-37-95-55-20-15-13-18-53(51)55)103-78(125)56(22-23-70(118)119)98-85(132)74(49(6)111)106-82(129)62(42-136-45-69(117)93-28-32-109)102-76(123)48(5)107-87(7,8)65(113)39-108(11)88(9,10)64(112)24-25-89/h12-15,17-20,36-37,46-49,56-63,72-74,94-95,107,111H,16,21-35,38-45,89H2,1-11H3,(H2,90,122)(H,91,115)(H,92,116)(H,93,117)(H,96,124)(H,97,114)(H,98,132)(H,99,128)(H,100,131)(H,101,130)(H,102,123)(H,103,125)(H,104,127)(H,105,126)(H,106,129)(H,118,119)(H,120,121)/t48-,49+,56-,57-,58-,59-,60-,61-,62-,63-,72-,73-,74-/m0/s1
InChIKeyJTPXYADEWKACMB-GPXBSWSISA-N
XLogP-5.26
TPSA675.88 Ų
H-Bond Donors22
H-Bond Acceptors28
Rotatable Bonds24
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001960.34
LogP ≤ 5-5.26
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1028

Analyze 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 with MolForge

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Related Compounds

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
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-[(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
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
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
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-[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
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)-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
3-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,82S,85R,88S,91S)-19,67-bis(2-amino-2-oxoethyl)-22-(3-carbamimidamidopropyl)-49,64,73,88-tetrakis[(1R)-1-hydroxyethyl]-25,43-bis(hydroxymethyl)-40-(1H-indol-3-ylmethyl)-13-(2-methylpropyl)-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-nonacosaoxo-4,31,82-tri(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazaheptacyclo[50.44.4.428,70.446,85.07,11.034,38.058,62]octahectan-91-yl]propanoic acid
CID 166633300

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CSCC(=O)NCCN(CCNC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O)CCNC(=O)CSC[C@H](NC(=O)[C@H](C)NC(C)(C)C(=O)CN(C)C(C)(C)C(=O)CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N2.
What is the InChIKey of 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?
The InChIKey is JTPXYADEWKACMB-GPXBSWSISA-N. The full InChI is InChI=1S/C88H130N22O23S3/c1-46(2)72-84(131)100-59(35-71(120)121)77(124)96-38-66(114)97-57(33-50-36-94-54-19-14-12-17-52(50)54)79(126)105-73(47(3)4)86(133)110-29-16-21-63(110)83(130)101-60(75(90)122)40-134-43-67(115)91-26-30-109-31-27-92-68(116)44-135-41-61(81(128)99-58(80(127)104-72)34-51-37-95-55-20-15-13-18-53(51)55)103-78(125)56(22-23-70(118)119)98-85(132)74(49(6)111)106-82(129)62(42-136-45-69(117)93-28-32-109)102-76(123)48(5)107-87(7,8)65(113)39-108(11)88(9,10)64(112)24-25-89/h12-15,17-20,36-37,46-49,56-63,72-74,94-95,107,111H,16,21-35,38-45,89H2,1-11H3,(H2,90,122)(H,91,115)(H,92,116)(H,93,117)(H,96,124)(H,97,114)(H,98,132)(H,99,128)(H,100,131)(H,101,130)(H,102,123)(H,103,125)(H,104,127)(H,105,126)(H,106,129)(H,118,119)(H,120,121)/t48-,49+,56-,57-,58-,59-,60-,61-,62-,63-,72-,73-,74-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1960.34 g/mol, XLogP of -5.26, 24 rotatable bonds, 22 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155371384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).