(1R,4R,9R,12R,15S,18R,21S,24S,27S)-12,24-bis(4-aminobutyl)-27-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-4-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-21-(2-methylpropyl)-3,11,14,17,20,23,26,29,32-nonaoxo-6,7,34,35-tetrathia-2,10,13,16,19,22,25,28,31-nonazabicyclo[16.14.4]hexatriacontane-9-carboxylic acid

C59H89N17O16S4 — CID 46879931

IUPAC(1R,4R,9R,12R,15S,18R,21S,24S,27S)-12,24-bis(4-aminobutyl)-27-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-4-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-21-(2-methylpropyl)-3,11,14,17,20,23,26,29,32-nonaoxo-6,7,34,35-tetrathia-2,10,13,16,19,22,25,28,31-nonazabicyclo[16.14.4]hexatriacontane-9-carboxylic acid
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCCN)C(=O)N[C@H](C(=O)O)CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCC(=O)N1)C(C)C)C(=O)N2
InChIInChI=1S/C59H89N17O16S4/c1-30(2)19-38-53(85)73-42-26-94-93-25-41(50(82)64-23-46(79)67-39(20-32-11-13-34(77)14-12-32)54(86)68-35(51(83)70-38)9-5-7-17-60)72-57(89)43(74-58(90)48(31(3)4)76-47(80)24-63-49(81)37-15-16-45(78)66-37)27-95-96-28-44(59(91)92)75-52(84)36(10-6-8-18-61)69-55(87)40(71-56(42)88)21-33-22-62-29-65-33/h11-14,22,29-31,35-44,48,77H,5-10,15-21,23-28,60-61H2,1-4H3,(H,62,65)(H,63,81)(H,64,82)(H,66,78)(H,67,79)(H,68,86)(H,69,87)(H,70,83)(H,71,88)(H,72,89)(H,73,85)(H,74,90)(H,75,84)(H,76,80)(H,91,92)/t35-,36+,37-,38-,39-,40-,41-,42-,43-,44-,48-/m0/s1
InChIKeyJQMZORXHAOQOMZ-HVHKLXTMSA-N
MW1420.73 g/mol
LogP-3.91
Rot. Bonds22

About (1R,4R,9R,12R,15S,18R,21S,24S,27S)-12,24-bis(4-aminobutyl)-27-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-4-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-21-(2-methylpropyl)-3,11,14,17,20,23,26,29,32-nonaoxo-6,7,34,35-tetrathia-2,10,13,16,19,22,25,28,31-nonazabicyclo[16.14.4]hexatriacontane-9-carboxylic acid

(1R,4R,9R,12R,15S,18R,21S,24S,27S)-12,24-bis(4-aminobutyl)-27-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-4-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-21-(2-methylpropyl)-3,11,14,17,20,23,26,29,32-nonaoxo-6,7,34,35-tetrathia-2,10,13,16,19,22,25,28,31-nonazabicyclo[16.14.4]hexatriacontane-9-carboxylic acid (PubChem CID 46879931) has the molecular formula C59H89N17O16S4 and a molecular weight of 1420.73 g/mol. Its IUPAC name is (1R,4R,9R,12R,15S,18R,21S,24S,27S)-12,24-bis(4-aminobutyl)-27-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-4-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-21-(2-methylpropyl)-3,11,14,17,20,23,26,29,32-nonaoxo-6,7,34,35-tetrathia-2,10,13,16,19,22,25,28,31-nonazabicyclo[16.14.4]hexatriacontane-9-carboxylic acid.

Molecular Properties

Compound Name(1R,4R,9R,12R,15S,18R,21S,24S,27S)-12,24-bis(4-aminobutyl)-27-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-4-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-21-(2-methylpropyl)-3,11,14,17,20,23,26,29,32-nonaoxo-6,7,34,35-tetrathia-2,10,13,16,19,22,25,28,31-nonazabicyclo[16.14.4]hexatriacontane-9-carboxylic acid
PubChem CID46879931
Molecular FormulaC59H89N17O16S4
Molecular Weight1420.73 g/mol
Exact Mass1419.56
IUPAC Name(1R,4R,9R,12R,15S,18R,21S,24S,27S)-12,24-bis(4-aminobutyl)-27-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-4-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-21-(2-methylpropyl)-3,11,14,17,20,23,26,29,32-nonaoxo-6,7,34,35-tetrathia-2,10,13,16,19,22,25,28,31-nonazabicyclo[16.14.4]hexatriacontane-9-carboxylic acid
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCCN)C(=O)N[C@H](C(=O)O)CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCC(=O)N1)C(C)C)C(=O)N2
InChIInChI=1S/C59H89N17O16S4/c1-30(2)19-38-53(85)73-42-26-94-93-25-41(50(82)64-23-46(79)67-39(20-32-11-13-34(77)14-12-32)54(86)68-35(51(83)70-38)9-5-7-17-60)72-57(89)43(74-58(90)48(31(3)4)76-47(80)24-63-49(81)37-15-16-45(78)66-37)27-95-96-28-44(59(91)92)75-52(84)36(10-6-8-18-61)69-55(87)40(71-56(42)88)21-33-22-62-29-65-33/h11-14,22,29-31,35-44,48,77H,5-10,15-21,23-28,60-61H2,1-4H3,(H,62,65)(H,63,81)(H,64,82)(H,66,78)(H,67,79)(H,68,86)(H,69,87)(H,70,83)(H,71,88)(H,72,89)(H,73,85)(H,74,90)(H,75,84)(H,76,80)(H,91,92)/t35-,36+,37-,38-,39-,40-,41-,42-,43-,44-,48-/m0/s1
InChIKeyJQMZORXHAOQOMZ-HVHKLXTMSA-N
XLogP-3.91
TPSA516.55 Ų
H-Bond Donors18
H-Bond Acceptors22
Rotatable Bonds22
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001420.73
LogP ≤ 5-3.91
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze (1R,4R,9R,12R,15S,18R,21S,24S,27S)-12,24-bis(4-aminobutyl)-27-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-4-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-21-(2-methylpropyl)-3,11,14,17,20,23,26,29,32-nonaoxo-6,7,34,35-tetrathia-2,10,13,16,19,22,25,28,31-nonazabicyclo[16.14.4]hexatriacontane-9-carboxylic acid with MolForge

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Related Compounds

(1R,4R,9R,12S,15S,18R,21S,24S,27S)-24-(4-aminobutyl)-27-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-4-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-21-(2-methylpropyl)-3,11,14,17,20,23,26,29,32-nonaoxo-6,7,34,35-tetrathia-2,10,13,16,19,22,25,28,31-nonazabicyclo[16.14.4]hexatriacontane-9-carboxamide
CID 44550561
(1R,4S,9S,10S,13R,18R,21R,27S,30S,33S)-30-(4-aminobutyl)-27-benzhydryl-9-hydroxy-4-(1H-imidazol-5-ylmethyl)-18-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-33-(2-methylpropyl)-2,5,11,19,22,25,28,31,34-nonaoxo-15,16,37,38-tetrathia-3,6,12,20,23,26,29,32,35-nonazatricyclo[19.14.4.06,10]nonatriacontane-13-carboxylic acid
CID 46879946
(1R,4S,8R,10S,13R,18R,21R,27S,30S,33S)-30-[3-(carbamoylamino)propyl]-8-hydroxy-27-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-18-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-33-(2-methylpropyl)-2,5,11,19,22,25,28,31,34-nonaoxo-15,16,37,38-tetrathia-3,6,12,20,23,26,29,32,35-nonazatricyclo[19.14.4.06,10]nonatriacontane-13-carboxamide
CID 44551068
(1R,4S,8R,10S,13R,18R,21R,27S,30S,33S)-30-(4-aminobutyl)-18-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-8-hydroxy-27-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-33-(2-methylpropyl)-2,5,11,19,22,25,28,31,34-nonaoxo-15,16,37,38-tetrathia-3,6,12,20,23,26,29,32,35-nonazatricyclo[19.14.4.06,10]nonatriacontane-13-carboxamide
CID 44550556
(1R,2aS,4S,7S,10S,13S,19S,22S,25S,28S,31R,36R,39S,45R,48S,51S,54S,57R,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90R,93S,96S,99S)-10,51,75,78,87,93-hexakis(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-60,96-dibenzyl-19,28-bis[(2S)-butan-2-yl]-4,54,69-tris(3-carbamimidamidopropyl)-25-(carboxymethyl)-2a,22,39,48-tetrakis[(1R)-1-hydroxyethyl]-7,63,81-tris(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-84-(1H-imidazol-5-ylmethyl)-99-methyl-66-(2-methylpropyl)-1a,3,4a,6,9,12,18,21,24,27,30,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-dotriacontaoxo-6a,7a,10a,11a,33,34-hexathia-a,2,3a,5,8,11,17,20,23,26,29,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-dotriacontazatetracyclo[55.47.4.445,90.013,17]dodecahectane-36-carboxylic acid
CID 122187341
2-[(1R,7S,13S,16S,19R,24R,27S,33S,36S,43R)-7-(4-aminobutyl)-43-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-10-(2-amino-2-oxoethyl)-13-benzyl-19-carbamoyl-27-(1H-imidazol-5-ylmethyl)-36-methyl-2,5,8,11,14,17,25,28,34,37,44-undecaoxo-21,22,40,41-tetrathia-3,6,9,12,15,18,26,29,35,38,45-undecazatricyclo[22.14.7.029,33]pentatetracontan-16-yl]acetic acid
CID 172652856
(1R,2aS,4S,7S,10S,13S,19S,22S,25S,28S,31R,36R,39S,45R,48S,51S,54S,57R,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90R,93S,96S,99S)-10,51,75,87-tetrakis(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-93-(3-amino-3-oxopropyl)-60,96-dibenzyl-19,28-bis[(2S)-butan-2-yl]-4,54,69,78-tetrakis(3-carbamimidamidopropyl)-25-(carboxymethyl)-2a,22,39,48-tetrakis[(1R)-1-hydroxyethyl]-7,63,81-tris(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-84-(1H-imidazol-5-ylmethyl)-99-methyl-66-(2-methylpropyl)-1a,3,4a,6,9,12,18,21,24,27,30,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-dotriacontaoxo-6a,7a,10a,11a,33,34-hexathia-a,2,3a,5,8,11,17,20,23,26,29,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-dotriacontazatetracyclo[55.47.4.445,90.013,17]dodecahectane-36-carboxylic acid
CID 122187302
(1R,2aS,4S,7S,10S,13S,19S,22S,25S,28S,31R,36R,39S,45R,48S,51S,54S,57R,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90R,93S,96S,99S)-10,51,75,87-tetrakis(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-93-(3-amino-3-oxopropyl)-60,96-dibenzyl-19,28-bis[(2S)-butan-2-yl]-54,69-bis(3-carbamimidamidopropyl)-25-(carboxymethyl)-2a,22,39,48-tetrakis[(1R)-1-hydroxyethyl]-7,63,81-tris(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-84-(1H-imidazol-5-ylmethyl)-4,99-dimethyl-66-(2-methylpropyl)-78-(2-methylsulfanylethyl)-1a,3,4a,6,9,12,18,21,24,27,30,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-dotriacontaoxo-6a,7a,10a,11a,33,34-hexathia-a,2,3a,5,8,11,17,20,23,26,29,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-dotriacontazatetracyclo[55.47.4.445,90.013,17]dodecahectane-36-carboxylic acid
CID 122187445
(1R,2aS,4S,7S,10S,13S,19S,22S,25S,28S,31R,36R,39S,45R,48S,51S,54S,57R,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90R,93S,96S,99S)-10,75,87-tris(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-93-(3-amino-3-oxopropyl)-60,96-dibenzyl-19,28-bis[(2S)-butan-2-yl]-4,51,54,69-tetrakis(3-carbamimidamidopropyl)-25-(carboxymethyl)-2a,22,39,48-tetrakis[(1R)-1-hydroxyethyl]-7,63,81-tris(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-84-(1H-imidazol-5-ylmethyl)-99-methyl-66-(2-methylpropyl)-78-(2-methylsulfanylethyl)-1a,3,4a,6,9,12,18,21,24,27,30,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-dotriacontaoxo-6a,7a,10a,11a,33,34-hexathia-a,2,3a,5,8,11,17,20,23,26,29,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-dotriacontazatetracyclo[55.47.4.445,90.013,17]dodecahectane-36-carboxylic acid
CID 122187309
(1R,2aS,4S,7S,10S,13S,19S,22S,25S,28S,31R,36R,39S,45R,48S,51S,54S,57R,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90R,93S,96S,99S)-10,51,75,87,99-pentakis(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-93-(3-amino-3-oxopropyl)-60,96-dibenzyl-19,28-bis[(2S)-butan-2-yl]-4,54,69-tris(3-carbamimidamidopropyl)-2a,22,39,48-tetrakis[(1R)-1-hydroxyethyl]-7,63,81-tris(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-84-(1H-imidazol-5-ylmethyl)-66-(2-methylpropyl)-78-(2-methylsulfanylethyl)-25-(naphthalen-1-ylmethyl)-1a,3,4a,6,9,12,18,21,24,27,30,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-dotriacontaoxo-6a,7a,10a,11a,33,34-hexathia-a,2,3a,5,8,11,17,20,23,26,29,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-dotriacontazatetracyclo[55.47.4.445,90.013,17]dodecahectane-36-carboxylic acid
CID 122187322
2-[[2-[[2-[[(16S,22S)-28-[(2-acetamidoacetyl)amino]-10-(4-aminobutyl)-25-(2-amino-2-oxoethyl)-13,19-bis(3-amino-3-oxopropyl)-16,22-bis(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 177393593
(1R,2aS,4S,7S,10S,13S,19S,22S,25S,28S,31R,36R,39S,45R,48S,51S,54S,57R,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90R,93S,96S,99S)-10,51,75,87-tetrakis(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-93-(3-amino-3-oxopropyl)-60,96-dibenzyl-19,28-bis[(2S)-butan-2-yl]-4,69-bis(3-carbamimidamidopropyl)-54-(2-carboxyethyl)-25-(carboxymethyl)-2a,22,39,48-tetrakis[(1R)-1-hydroxyethyl]-7,63,81-tris(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-84-(1H-imidazol-5-ylmethyl)-99-methyl-66-(2-methylpropyl)-78-(2-methylsulfanylethyl)-1a,3,4a,6,9,12,18,21,24,27,30,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-dotriacontaoxo-6a,7a,10a,11a,33,34-hexathia-a,2,3a,5,8,11,17,20,23,26,29,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-dotriacontazatetracyclo[55.47.4.445,90.013,17]dodecahectane-36-carboxylic acid
CID 122187282

Frequently Asked Questions

What is the IUPAC name of (1R,4R,9R,12R,15S,18R,21S,24S,27S)-12,24-bis(4-aminobutyl)-27-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-4-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-21-(2-methylpropyl)-3,11,14,17,20,23,26,29,32-nonaoxo-6,7,34,35-tetrathia-2,10,13,16,19,22,25,28,31-nonazabicyclo[16.14.4]hexatriacontane-9-carboxylic acid?
The IUPAC name of (1R,4R,9R,12R,15S,18R,21S,24S,27S)-12,24-bis(4-aminobutyl)-27-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-4-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-21-(2-methylpropyl)-3,11,14,17,20,23,26,29,32-nonaoxo-6,7,34,35-tetrathia-2,10,13,16,19,22,25,28,31-nonazabicyclo[16.14.4]hexatriacontane-9-carboxylic acid (CID 46879931) is (1R,4R,9R,12R,15S,18R,21S,24S,27S)-12,24-bis(4-aminobutyl)-27-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-4-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-21-(2-methylpropyl)-3,11,14,17,20,23,26,29,32-nonaoxo-6,7,34,35-tetrathia-2,10,13,16,19,22,25,28,31-nonazabicyclo[16.14.4]hexatriacontane-9-carboxylic acid.
What is the SMILES notation for (1R,4R,9R,12R,15S,18R,21S,24S,27S)-12,24-bis(4-aminobutyl)-27-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-4-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-21-(2-methylpropyl)-3,11,14,17,20,23,26,29,32-nonaoxo-6,7,34,35-tetrathia-2,10,13,16,19,22,25,28,31-nonazabicyclo[16.14.4]hexatriacontane-9-carboxylic acid?
The canonical SMILES for (1R,4R,9R,12R,15S,18R,21S,24S,27S)-12,24-bis(4-aminobutyl)-27-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-4-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-21-(2-methylpropyl)-3,11,14,17,20,23,26,29,32-nonaoxo-6,7,34,35-tetrathia-2,10,13,16,19,22,25,28,31-nonazabicyclo[16.14.4]hexatriacontane-9-carboxylic acid is CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCCN)C(=O)N[C@H](C(=O)O)CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCC(=O)N1)C(C)C)C(=O)N2.
What is the InChIKey of (1R,4R,9R,12R,15S,18R,21S,24S,27S)-12,24-bis(4-aminobutyl)-27-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-4-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-21-(2-methylpropyl)-3,11,14,17,20,23,26,29,32-nonaoxo-6,7,34,35-tetrathia-2,10,13,16,19,22,25,28,31-nonazabicyclo[16.14.4]hexatriacontane-9-carboxylic acid?
The InChIKey is JQMZORXHAOQOMZ-HVHKLXTMSA-N. The full InChI is InChI=1S/C59H89N17O16S4/c1-30(2)19-38-53(85)73-42-26-94-93-25-41(50(82)64-23-46(79)67-39(20-32-11-13-34(77)14-12-32)54(86)68-35(51(83)70-38)9-5-7-17-60)72-57(89)43(74-58(90)48(31(3)4)76-47(80)24-63-49(81)37-15-16-45(78)66-37)27-95-96-28-44(59(91)92)75-52(84)36(10-6-8-18-61)69-55(87)40(71-56(42)88)21-33-22-62-29-65-33/h11-14,22,29-31,35-44,48,77H,5-10,15-21,23-28,60-61H2,1-4H3,(H,62,65)(H,63,81)(H,64,82)(H,66,78)(H,67,79)(H,68,86)(H,69,87)(H,70,83)(H,71,88)(H,72,89)(H,73,85)(H,74,90)(H,75,84)(H,76,80)(H,91,92)/t35-,36+,37-,38-,39-,40-,41-,42-,43-,44-,48-/m0/s1.
What are the key properties of (1R,4R,9R,12R,15S,18R,21S,24S,27S)-12,24-bis(4-aminobutyl)-27-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-4-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-21-(2-methylpropyl)-3,11,14,17,20,23,26,29,32-nonaoxo-6,7,34,35-tetrathia-2,10,13,16,19,22,25,28,31-nonazabicyclo[16.14.4]hexatriacontane-9-carboxylic acid?
(1R,4R,9R,12R,15S,18R,21S,24S,27S)-12,24-bis(4-aminobutyl)-27-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-4-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-21-(2-methylpropyl)-3,11,14,17,20,23,26,29,32-nonaoxo-6,7,34,35-tetrathia-2,10,13,16,19,22,25,28,31-nonazabicyclo[16.14.4]hexatriacontane-9-carboxylic acid has a molecular weight of 1420.73 g/mol, XLogP of -3.91, 22 rotatable bonds, 18 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,9R,12R,15S,18R,21S,24S,27S)-12,24-bis(4-aminobutyl)-27-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-4-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-21-(2-methylpropyl)-3,11,14,17,20,23,26,29,32-nonaoxo-6,7,34,35-tetrathia-2,10,13,16,19,22,25,28,31-nonazabicyclo[16.14.4]hexatriacontane-9-carboxylic acid is sourced from PubChem (CID 46879931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).