4-[(9R,12S,18S,21S,24S,27S,30S,33R,36S,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-48-[[(2S)-2-aminopropanoyl]amino]-21-benzyl-12-tert-butyl-9-carbamoyl-39-(2-carboxyethyl)-15,24-bis(carboxymethyl)-20-hydroxy-18-[(4-hydroxyphenyl)methyl]-33,45-dimethyl-36-(naphthalen-1-ylmethyl)-5,11,14,17,23,26,29,32,35,38,41,44,47,52,56-pentadecaoxo-7,50,58-trithia-1,4,10,13,16,19,22,25,28,31,34,37,40,43,46,53-hexadecazatricyclo[28.25.4.24,53]henhexacontan-27-yl]butanoic acid

C90H122N20O28S3 — CID 166969706

IUPAC4-[(9R,12S,18S,21S,24S,27S,30S,33R,36S,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-48-[[(2S)-2-aminopropanoyl]amino]-21-benzyl-12-tert-butyl-9-carbamoyl-39-(2-carboxyethyl)-15,24-bis(carboxymethyl)-20-hydroxy-18-[(4-hydroxyphenyl)methyl]-33,45-dimethyl-36-(naphthalen-1-ylmethyl)-5,11,14,17,23,26,29,32,35,38,41,44,47,52,56-pentadecaoxo-7,50,58-trithia-1,4,10,13,16,19,22,25,28,31,34,37,40,43,46,53-hexadecazatricyclo[28.25.4.24,53]henhexacontan-27-yl]butanoic acid
SMILESC[C@H](N)C(=O)N[C@H]1CSCC(=O)N2CCN3CCN(CC2)C(=O)CSC[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](Cc2cccc4ccccc24)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)NC1=O)C(=O)N[C@@H](CCCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(CC(=O)O)C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@H](C(N)=O)CSCC3=O
InChIInChI=1S/C90H122N20O28S3/c1-46(91)76(125)105-64-41-140-44-68(114)109-30-28-108-29-31-110(33-32-109)69(115)45-141-42-65(106-78(127)48(3)94-81(130)59(36-52-18-12-17-51-16-10-11-19-54(51)52)101-80(129)56(26-27-71(118)119)97-84(133)60(37-66(92)112)98-77(126)47(2)95-87(64)136)88(137)96-55(20-13-21-70(116)117)79(128)102-61(38-72(120)121)85(134)100-57(34-49-14-8-7-9-15-49)82(131)99-58(35-50-22-24-53(111)25-23-50)83(132)103-62(39-73(122)123)86(135)107-74(90(4,5)6)89(138)104-63(75(93)124)40-139-43-67(108)113/h7-12,14-19,22-25,46-48,55-65,74,82,99,111,131H,13,20-21,26-45,91H2,1-6H3,(H2,92,112)(H2,93,124)(H,94,130)(H,95,136)(H,96,137)(H,97,133)(H,98,126)(H,100,134)(H,101,129)(H,102,128)(H,103,132)(H,104,138)(H,105,125)(H,106,127)(H,107,135)(H,116,117)(H,118,119)(H,120,121)(H,122,123)/t46-,47+,48+,55-,56-,57-,58-,59-,60-,61-,62?,63-,64-,65+,74+,82?/m0/s1
InChIKeyBBVCCHMTNQTGGE-QLDKDSSGSA-N
MW2028.28 g/mol
LogP-6.26
Rot. Bonds22

About 4-[(9R,12S,18S,21S,24S,27S,30S,33R,36S,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-48-[[(2S)-2-aminopropanoyl]amino]-21-benzyl-12-tert-butyl-9-carbamoyl-39-(2-carboxyethyl)-15,24-bis(carboxymethyl)-20-hydroxy-18-[(4-hydroxyphenyl)methyl]-33,45-dimethyl-36-(naphthalen-1-ylmethyl)-5,11,14,17,23,26,29,32,35,38,41,44,47,52,56-pentadecaoxo-7,50,58-trithia-1,4,10,13,16,19,22,25,28,31,34,37,40,43,46,53-hexadecazatricyclo[28.25.4.24,53]henhexacontan-27-yl]butanoic acid

4-[(9R,12S,18S,21S,24S,27S,30S,33R,36S,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-48-[[(2S)-2-aminopropanoyl]amino]-21-benzyl-12-tert-butyl-9-carbamoyl-39-(2-carboxyethyl)-15,24-bis(carboxymethyl)-20-hydroxy-18-[(4-hydroxyphenyl)methyl]-33,45-dimethyl-36-(naphthalen-1-ylmethyl)-5,11,14,17,23,26,29,32,35,38,41,44,47,52,56-pentadecaoxo-7,50,58-trithia-1,4,10,13,16,19,22,25,28,31,34,37,40,43,46,53-hexadecazatricyclo[28.25.4.24,53]henhexacontan-27-yl]butanoic acid (PubChem CID 166969706) has the molecular formula C90H122N20O28S3 and a molecular weight of 2028.28 g/mol. Its IUPAC name is 4-[(9R,12S,18S,21S,24S,27S,30S,33R,36S,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-48-[[(2S)-2-aminopropanoyl]amino]-21-benzyl-12-tert-butyl-9-carbamoyl-39-(2-carboxyethyl)-15,24-bis(carboxymethyl)-20-hydroxy-18-[(4-hydroxyphenyl)methyl]-33,45-dimethyl-36-(naphthalen-1-ylmethyl)-5,11,14,17,23,26,29,32,35,38,41,44,47,52,56-pentadecaoxo-7,50,58-trithia-1,4,10,13,16,19,22,25,28,31,34,37,40,43,46,53-hexadecazatricyclo[28.25.4.24,53]henhexacontan-27-yl]butanoic acid.

Molecular Properties

Compound Name4-[(9R,12S,18S,21S,24S,27S,30S,33R,36S,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-48-[[(2S)-2-aminopropanoyl]amino]-21-benzyl-12-tert-butyl-9-carbamoyl-39-(2-carboxyethyl)-15,24-bis(carboxymethyl)-20-hydroxy-18-[(4-hydroxyphenyl)methyl]-33,45-dimethyl-36-(naphthalen-1-ylmethyl)-5,11,14,17,23,26,29,32,35,38,41,44,47,52,56-pentadecaoxo-7,50,58-trithia-1,4,10,13,16,19,22,25,28,31,34,37,40,43,46,53-hexadecazatricyclo[28.25.4.24,53]henhexacontan-27-yl]butanoic acid
PubChem CID166969706
Molecular FormulaC90H122N20O28S3
Molecular Weight2028.28 g/mol
Exact Mass2026.79
IUPAC Name4-[(9R,12S,18S,21S,24S,27S,30S,33R,36S,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-48-[[(2S)-2-aminopropanoyl]amino]-21-benzyl-12-tert-butyl-9-carbamoyl-39-(2-carboxyethyl)-15,24-bis(carboxymethyl)-20-hydroxy-18-[(4-hydroxyphenyl)methyl]-33,45-dimethyl-36-(naphthalen-1-ylmethyl)-5,11,14,17,23,26,29,32,35,38,41,44,47,52,56-pentadecaoxo-7,50,58-trithia-1,4,10,13,16,19,22,25,28,31,34,37,40,43,46,53-hexadecazatricyclo[28.25.4.24,53]henhexacontan-27-yl]butanoic acid
SMILESC[C@H](N)C(=O)N[C@H]1CSCC(=O)N2CCN3CCN(CC2)C(=O)CSC[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](Cc2cccc4ccccc24)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)NC1=O)C(=O)N[C@@H](CCCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(CC(=O)O)C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@H](C(N)=O)CSCC3=O
InChIInChI=1S/C90H122N20O28S3/c1-46(91)76(125)105-64-41-140-44-68(114)109-30-28-108-29-31-110(33-32-109)69(115)45-141-42-65(106-78(127)48(3)94-81(130)59(36-52-18-12-17-51-16-10-11-19-54(51)52)101-80(129)56(26-27-71(118)119)97-84(133)60(37-66(92)112)98-77(126)47(2)95-87(64)136)88(137)96-55(20-13-21-70(116)117)79(128)102-61(38-72(120)121)85(134)100-57(34-49-14-8-7-9-15-49)82(131)99-58(35-50-22-24-53(111)25-23-50)83(132)103-62(39-73(122)123)86(135)107-74(90(4,5)6)89(138)104-63(75(93)124)40-139-43-67(108)113/h7-12,14-19,22-25,46-48,55-65,74,82,99,111,131H,13,20-21,26-45,91H2,1-6H3,(H2,92,112)(H2,93,124)(H,94,130)(H,95,136)(H,96,137)(H,97,133)(H,98,126)(H,100,134)(H,101,129)(H,102,128)(H,103,132)(H,104,138)(H,105,125)(H,106,127)(H,107,135)(H,116,117)(H,118,119)(H,120,121)(H,122,123)/t46-,47+,48+,55-,56-,57-,58-,59-,60-,61-,62?,63-,64-,65+,74+,82?/m0/s1
InChIKeyBBVCCHMTNQTGGE-QLDKDSSGSA-N
XLogP-6.26
TPSA753.12 Ų
H-Bond Donors23
H-Bond Acceptors29
Rotatable Bonds22
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002028.28
LogP ≤ 5-6.26
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1029

Analyze 4-[(9R,12S,18S,21S,24S,27S,30S,33R,36S,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-48-[[(2S)-2-aminopropanoyl]amino]-21-benzyl-12-tert-butyl-9-carbamoyl-39-(2-carboxyethyl)-15,24-bis(carboxymethyl)-20-hydroxy-18-[(4-hydroxyphenyl)methyl]-33,45-dimethyl-36-(naphthalen-1-ylmethyl)-5,11,14,17,23,26,29,32,35,38,41,44,47,52,56-pentadecaoxo-7,50,58-trithia-1,4,10,13,16,19,22,25,28,31,34,37,40,43,46,53-hexadecazatricyclo[28.25.4.24,53]henhexacontan-27-yl]butanoic acid with MolForge

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Related Compounds

3-[(9R,12S,18S,21S,24S,27S,30R,33R,36S,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-48-[[(2S)-2-aminopropanoyl]amino]-21-benzyl-12-tert-butyl-9-carbamoyl-39-(2-carboxyethyl)-15,24-bis(carboxymethyl)-18-[(4-hydroxyphenyl)methyl]-33,45-dimethyl-36-(naphthalen-1-ylmethyl)-5,11,14,17,20,23,26,29,32,35,38,41,44,47,52,56-hexadecaoxo-7,50,58-trithia-1,4,10,13,16,19,22,25,28,31,34,37,40,43,46,53-hexadecazatricyclo[28.25.4.24,53]henhexacontan-27-yl]propanoic acid
CID 166969694
3-[(6R,9R,12S,15S,18S,21R,24R,27S,30S,33S,36S,39S,42S,45R)-12-(2-amino-2-oxoethyl)-6-[[(2S)-2-aminopropanoyl]amino]-33-benzyl-42-tert-butyl-45-carbamoyl-15-(2-carboxyethyl)-30,39-bis(carboxymethyl)-36-[(4-hydroxyphenyl)methyl]-9,21-dimethyl-54,62,69-tris(methylamino)-18-(naphthalen-1-ylmethyl)-2,7,10,13,16,19,22,25,28,31,34,37,40,43,49,75-hexadecaoxo-4,47,77-trithia-1,8,11,14,17,20,23,26,29,32,35,38,41,44,50,58-hexadecazahexacyclo[48.15.7.424,58.152,56.160,64.167,71]nonaheptaconta-52,54,56(79),60(74),61,63,67(73),68,70-nonaen-27-yl]propanoic acid
CID 156684386
(7R,10R,13S,16S,19S,22R,25R,28S,31S,34S,37S,40S,43S,46R)-13-(2-amino-2-oxoethyl)-7-[[(2S)-2-aminopropanoyl]amino]-34-benzyl-43-tert-butyl-46-carbamoyl-16,28-bis(2-carboxyethyl)-31,40-bis(carboxymethyl)-37-[(4-hydroxyphenyl)methyl]-10,22-dimethyl-19-(naphthalen-1-ylmethyl)-2,2,8,11,14,17,20,23,26,29,32,35,38,41,44,51,51,77,77-nonadecaoxo-2λ6,5,48,51λ6,77λ6,80-hexathia-1,9,12,15,18,21,24,27,30,33,36,39,42,45,52,60-hexadecazahexacyclo[50.15.7.525,60.154,58.162,66.169,73]dooctaconta-54,56,58(82),62(76),63,65,69(75),70,72-nonaene-56,64,71-tricarboxylic acid
CID 156684363
3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-46-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid
CID 156661288
3-[(7R,10S,13S,16S,19S,22S,25S,28S,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid
CID 171576435
3-[(12R,15S,18S,21S,24S,27S,30S,33R,36R,39S,42S,45S,48R,51R)-45-(2-amino-2-oxoethyl)-51-[[(2S)-2-aminopropanoyl]amino]-24-benzyl-15-tert-butyl-12-carbamoyl-18,27-bis(carboxymethyl)-42-(3-hydroperoxybutyl)-21-[(4-hydroxyphenyl)methyl]-36,48-dimethyl-39-(naphthalen-1-ylmethyl)-2,7,14,17,20,23,26,29,32,35,38,41,44,47,50,56,61,65,70-nonadecaoxo-10,53,68-trithia-1,3,6,13,16,19,22,25,28,31,34,37,40,43,46,49,57,60,64-nonadecazatricyclo[31.28.8.13,60]heptacontan-30-yl]propanoic acid
CID 155646534
3-[(8R,11S,17S,20S,23S,26S,29R,32R,35S,38S,41S,44R,47R)-41-(2-amino-2-oxoethyl)-47-[[(2S)-2-[[2-[(5-amino-3-oxopentan-2-yl)-methylamino]acetyl]amino]propanoyl]amino]-20-benzyl-11-tert-butyl-8-carbamoyl-38-(2-carboxyethyl)-14,23-bis(carboxymethyl)-1-hydroxy-17-[(4-hydroxyphenyl)methyl]-32,44-dimethyl-35-(naphthalen-1-ylmethyl)-4,10,13,16,19,22,25,28,31,34,37,40,43,46,51-pentadecaoxo-6,49-dithia-3,9,12,15,18,21,24,27,30,33,36,39,42,45,52,54-hexadecazatricyclo[27.24.2.23,52]heptapentacontan-26-yl]propanoic acid
CID 163791650
(8R,11S,14S,17S,20S,23S,26S,29S,32R,35S,38S,41S,44R,47S)-41-(2-amino-2-oxoethyl)-47-[[(2S)-2-aminopropanoyl]amino]-20-benzyl-11-tert-butyl-8-carbamoyl-14,38-bis(2-carboxyethyl)-23-(carboxymethyl)-1-hydroxy-17-[(4-hydroxyphenyl)methyl]-44-methyl-35-(naphthalen-1-ylmethyl)-4,10,13,16,19,22,25,28,31,34,37,40,43,46,51-pentadecaoxo-6,48-dithia-3,9,12,15,18,21,24,27,30,33,36,39,42,45,52,54-hexadecazatetracyclo[27.24.2.23,52.226,32]nonapentacontane-58-carboxylic acid
CID 146566091
3-[(13R,16S,19S,22S,25S,28S,31S,34S,37R,40S,43S,46S,49R,52R)-52-[[(2S)-2-[[4-[(5-amino-2-methyl-3-oxopentan-2-yl)-methylamino]-2-methyl-3-oxobutan-2-yl]amino]propanoyl]amino]-46-(2-amino-2-oxoethyl)-25-benzyl-16-tert-butyl-13-carbamoyl-43-(2-carboxyethyl)-19,28-bis(carboxymethyl)-22-[(4-hydroxyphenyl)methyl]-6,37,49,59,66-pentamethyl-40-(naphthalen-1-ylmethyl)-4,15,18,21,24,27,30,33,36,39,42,45,48,51,61,64-hexadecaoxo-11,54,71-trithia-1,3,6,7,8,14,17,20,23,26,29,32,35,38,41,44,47,50,57,58,59,62,66,67,68-pentacosazahexacyclo[32.29.9.13,62.05,9.056,60.065,69]triheptaconta-5(9),7,56(60),57,65(69),67-hexaen-31-yl]propanoic acid
CID 155371387
3-[(6R,9S,12S,15S,18S,21S,24S,27R,30R,33S,36S,39S,42R,45R)-39-(2-amino-2-oxoethyl)-18-benzyl-9-tert-butyl-6-carbamoyl-36-(2-carboxyethyl)-12,21-bis(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-30,42-dimethyl-45-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-33-(naphthalen-1-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecaoxo-4,47,50-trithia-7,10,13,16,19,22,25,28,31,34,37,40,43-tridecazatricyclo[25.22.2.13,48]dopentaconta-1(49),2,48(52)-trien-24-yl]propanoic acid
CID 155646542
3-[(7S,10R,13R,16R,19R,22R,25R,28S,31S,34R,37R,40R,43S,46R)-40-(2-amino-2-oxoethyl)-46-[[5-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]-2-methyl-4-oxopentanoyl]amino]-19-benzyl-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid
CID 148608909
3-[(9R,12S,15S,18S,21S,24S,27S,30R,33R,36R,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-21-benzyl-12-tert-butyl-9-carbamoyl-27-(2-carboxyethyl)-15,24-bis(carboxymethyl)-18-[(4-hydroxyphenyl)methyl]-33,45,48-trimethyl-36-(naphthalen-1-ylmethyl)-5,11,14,17,20,23,26,29,32,35,38,41,44,47,52,56-hexadecaoxo-7,50,58-trithia-1,4,13,16,19,22,25,28,31,34,40,43,46,53-tetradecazatricyclo[28.25.4.24,53]henhexacontan-39-yl]propanoic acid
CID 163765225

Frequently Asked Questions

What is the IUPAC name of 4-[(9R,12S,18S,21S,24S,27S,30S,33R,36S,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-48-[[(2S)-2-aminopropanoyl]amino]-21-benzyl-12-tert-butyl-9-carbamoyl-39-(2-carboxyethyl)-15,24-bis(carboxymethyl)-20-hydroxy-18-[(4-hydroxyphenyl)methyl]-33,45-dimethyl-36-(naphthalen-1-ylmethyl)-5,11,14,17,23,26,29,32,35,38,41,44,47,52,56-pentadecaoxo-7,50,58-trithia-1,4,10,13,16,19,22,25,28,31,34,37,40,43,46,53-hexadecazatricyclo[28.25.4.24,53]henhexacontan-27-yl]butanoic acid?
The IUPAC name of 4-[(9R,12S,18S,21S,24S,27S,30S,33R,36S,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-48-[[(2S)-2-aminopropanoyl]amino]-21-benzyl-12-tert-butyl-9-carbamoyl-39-(2-carboxyethyl)-15,24-bis(carboxymethyl)-20-hydroxy-18-[(4-hydroxyphenyl)methyl]-33,45-dimethyl-36-(naphthalen-1-ylmethyl)-5,11,14,17,23,26,29,32,35,38,41,44,47,52,56-pentadecaoxo-7,50,58-trithia-1,4,10,13,16,19,22,25,28,31,34,37,40,43,46,53-hexadecazatricyclo[28.25.4.24,53]henhexacontan-27-yl]butanoic acid (CID 166969706) is 4-[(9R,12S,18S,21S,24S,27S,30S,33R,36S,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-48-[[(2S)-2-aminopropanoyl]amino]-21-benzyl-12-tert-butyl-9-carbamoyl-39-(2-carboxyethyl)-15,24-bis(carboxymethyl)-20-hydroxy-18-[(4-hydroxyphenyl)methyl]-33,45-dimethyl-36-(naphthalen-1-ylmethyl)-5,11,14,17,23,26,29,32,35,38,41,44,47,52,56-pentadecaoxo-7,50,58-trithia-1,4,10,13,16,19,22,25,28,31,34,37,40,43,46,53-hexadecazatricyclo[28.25.4.24,53]henhexacontan-27-yl]butanoic acid.
What is the SMILES notation for 4-[(9R,12S,18S,21S,24S,27S,30S,33R,36S,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-48-[[(2S)-2-aminopropanoyl]amino]-21-benzyl-12-tert-butyl-9-carbamoyl-39-(2-carboxyethyl)-15,24-bis(carboxymethyl)-20-hydroxy-18-[(4-hydroxyphenyl)methyl]-33,45-dimethyl-36-(naphthalen-1-ylmethyl)-5,11,14,17,23,26,29,32,35,38,41,44,47,52,56-pentadecaoxo-7,50,58-trithia-1,4,10,13,16,19,22,25,28,31,34,37,40,43,46,53-hexadecazatricyclo[28.25.4.24,53]henhexacontan-27-yl]butanoic acid?
The canonical SMILES for 4-[(9R,12S,18S,21S,24S,27S,30S,33R,36S,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-48-[[(2S)-2-aminopropanoyl]amino]-21-benzyl-12-tert-butyl-9-carbamoyl-39-(2-carboxyethyl)-15,24-bis(carboxymethyl)-20-hydroxy-18-[(4-hydroxyphenyl)methyl]-33,45-dimethyl-36-(naphthalen-1-ylmethyl)-5,11,14,17,23,26,29,32,35,38,41,44,47,52,56-pentadecaoxo-7,50,58-trithia-1,4,10,13,16,19,22,25,28,31,34,37,40,43,46,53-hexadecazatricyclo[28.25.4.24,53]henhexacontan-27-yl]butanoic acid is C[C@H](N)C(=O)N[C@H]1CSCC(=O)N2CCN3CCN(CC2)C(=O)CSC[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](Cc2cccc4ccccc24)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)NC1=O)C(=O)N[C@@H](CCCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(CC(=O)O)C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@H](C(N)=O)CSCC3=O.
What is the InChIKey of 4-[(9R,12S,18S,21S,24S,27S,30S,33R,36S,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-48-[[(2S)-2-aminopropanoyl]amino]-21-benzyl-12-tert-butyl-9-carbamoyl-39-(2-carboxyethyl)-15,24-bis(carboxymethyl)-20-hydroxy-18-[(4-hydroxyphenyl)methyl]-33,45-dimethyl-36-(naphthalen-1-ylmethyl)-5,11,14,17,23,26,29,32,35,38,41,44,47,52,56-pentadecaoxo-7,50,58-trithia-1,4,10,13,16,19,22,25,28,31,34,37,40,43,46,53-hexadecazatricyclo[28.25.4.24,53]henhexacontan-27-yl]butanoic acid?
The InChIKey is BBVCCHMTNQTGGE-QLDKDSSGSA-N. The full InChI is InChI=1S/C90H122N20O28S3/c1-46(91)76(125)105-64-41-140-44-68(114)109-30-28-108-29-31-110(33-32-109)69(115)45-141-42-65(106-78(127)48(3)94-81(130)59(36-52-18-12-17-51-16-10-11-19-54(51)52)101-80(129)56(26-27-71(118)119)97-84(133)60(37-66(92)112)98-77(126)47(2)95-87(64)136)88(137)96-55(20-13-21-70(116)117)79(128)102-61(38-72(120)121)85(134)100-57(34-49-14-8-7-9-15-49)82(131)99-58(35-50-22-24-53(111)25-23-50)83(132)103-62(39-73(122)123)86(135)107-74(90(4,5)6)89(138)104-63(75(93)124)40-139-43-67(108)113/h7-12,14-19,22-25,46-48,55-65,74,82,99,111,131H,13,20-21,26-45,91H2,1-6H3,(H2,92,112)(H2,93,124)(H,94,130)(H,95,136)(H,96,137)(H,97,133)(H,98,126)(H,100,134)(H,101,129)(H,102,128)(H,103,132)(H,104,138)(H,105,125)(H,106,127)(H,107,135)(H,116,117)(H,118,119)(H,120,121)(H,122,123)/t46-,47+,48+,55-,56-,57-,58-,59-,60-,61-,62?,63-,64-,65+,74+,82?/m0/s1.
What are the key properties of 4-[(9R,12S,18S,21S,24S,27S,30S,33R,36S,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-48-[[(2S)-2-aminopropanoyl]amino]-21-benzyl-12-tert-butyl-9-carbamoyl-39-(2-carboxyethyl)-15,24-bis(carboxymethyl)-20-hydroxy-18-[(4-hydroxyphenyl)methyl]-33,45-dimethyl-36-(naphthalen-1-ylmethyl)-5,11,14,17,23,26,29,32,35,38,41,44,47,52,56-pentadecaoxo-7,50,58-trithia-1,4,10,13,16,19,22,25,28,31,34,37,40,43,46,53-hexadecazatricyclo[28.25.4.24,53]henhexacontan-27-yl]butanoic acid?
4-[(9R,12S,18S,21S,24S,27S,30S,33R,36S,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-48-[[(2S)-2-aminopropanoyl]amino]-21-benzyl-12-tert-butyl-9-carbamoyl-39-(2-carboxyethyl)-15,24-bis(carboxymethyl)-20-hydroxy-18-[(4-hydroxyphenyl)methyl]-33,45-dimethyl-36-(naphthalen-1-ylmethyl)-5,11,14,17,23,26,29,32,35,38,41,44,47,52,56-pentadecaoxo-7,50,58-trithia-1,4,10,13,16,19,22,25,28,31,34,37,40,43,46,53-hexadecazatricyclo[28.25.4.24,53]henhexacontan-27-yl]butanoic acid has a molecular weight of 2028.28 g/mol, XLogP of -6.26, 22 rotatable bonds, 23 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9R,12S,18S,21S,24S,27S,30S,33R,36S,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-48-[[(2S)-2-aminopropanoyl]amino]-21-benzyl-12-tert-butyl-9-carbamoyl-39-(2-carboxyethyl)-15,24-bis(carboxymethyl)-20-hydroxy-18-[(4-hydroxyphenyl)methyl]-33,45-dimethyl-36-(naphthalen-1-ylmethyl)-5,11,14,17,23,26,29,32,35,38,41,44,47,52,56-pentadecaoxo-7,50,58-trithia-1,4,10,13,16,19,22,25,28,31,34,37,40,43,46,53-hexadecazatricyclo[28.25.4.24,53]henhexacontan-27-yl]butanoic acid is sourced from PubChem (CID 166969706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).