(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

C63H89N17O16S4 — CID 44550561

IUPAC(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
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]4CCC(=O)N4)C(C)C)CSSC[C@@H](C(N)=O)NC2=O)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N3)cc1
InChIInChI=1S/C63H89N17O16S4/c1-32(2)20-41-57(89)78-47-29-100-98-28-46(55(87)68-25-50(83)71-42(21-34-9-13-37(81)14-10-34)58(90)72-39(56(88)73-41)8-6-7-19-64)77-62(94)48(79-63(95)52(33(3)4)80-51(84)26-67-54(86)40-17-18-49(82)70-40)30-99-97-27-45(53(65)85)76-59(91)43(22-35-11-15-38(96-5)16-12-35)74-60(92)44(75-61(47)93)23-36-24-66-31-69-36/h9-16,24,31-33,39-48,52,81H,6-8,17-23,25-30,64H2,1-5H3,(H2,65,85)(H,66,69)(H,67,86)(H,68,87)(H,70,82)(H,71,83)(H,72,90)(H,73,88)(H,74,92)(H,75,93)(H,76,91)(H,77,94)(H,78,89)(H,79,95)(H,80,84)/t39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,52-/m0/s1
InChIKeyFQZFZFLIRSDBRK-WIRYOQIKSA-N
MW1468.78 g/mol
LogP-3.38
Rot. Bonds21

About (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

(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 (PubChem CID 44550561) has the molecular formula C63H89N17O16S4 and a molecular weight of 1468.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID44550561
Molecular FormulaC63H89N17O16S4
Molecular Weight1468.78 g/mol
Exact Mass1467.56
IUPAC Name(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
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]4CCC(=O)N4)C(C)C)CSSC[C@@H](C(N)=O)NC2=O)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N3)cc1
InChIInChI=1S/C63H89N17O16S4/c1-32(2)20-41-57(89)78-47-29-100-98-28-46(55(87)68-25-50(83)71-42(21-34-9-13-37(81)14-10-34)58(90)72-39(56(88)73-41)8-6-7-19-64)77-62(94)48(79-63(95)52(33(3)4)80-51(84)26-67-54(86)40-17-18-49(82)70-40)30-99-97-27-45(53(65)85)76-59(91)43(22-35-11-15-38(96-5)16-12-35)74-60(92)44(75-61(47)93)23-36-24-66-31-69-36/h9-16,24,31-33,39-48,52,81H,6-8,17-23,25-30,64H2,1-5H3,(H2,65,85)(H,66,69)(H,67,86)(H,68,87)(H,70,82)(H,71,83)(H,72,90)(H,73,88)(H,74,92)(H,75,93)(H,76,91)(H,77,94)(H,78,89)(H,79,95)(H,80,84)/t39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,52-/m0/s1
InChIKeyFQZFZFLIRSDBRK-WIRYOQIKSA-N
XLogP-3.38
TPSA505.55 Ų
H-Bond Donors17
H-Bond Acceptors22
Rotatable Bonds21
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001468.78
LogP ≤ 5-3.38
H-Bond Donors ≤ 517
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,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 with MolForge

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Related Compounds

(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
(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,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
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
3-[(2S,5S,8S,11S,17S,20S,23S)-8-(4-aminobutyl)-23-carbamoyl-20-(2-carboxyethyl)-2,5-bis[(4-hydroxyphenyl)methyl]-17-(2-methylpropyl)-3,6,9,12,15,18,21,26-octaoxo-1,4,7,10,13,16,19,22-octazacyclohexacos-11-yl]propanoic acid
CID 46831370
(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-[[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]-4,54,69,78-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
acetic acid;2-[10,54-bis(4-aminobutyl)-42-(2-amino-2-oxoethyl)-19,31-bis(3-carbamimidamidopropyl)-64-carbamoyl-4,7-bis(hydroxymethyl)-25-(1H-imidazol-5-ylmethyl)-13-(1H-indol-3-ylmethyl)-28-methyl-2,5,8,11,14,17,20,23,26,29,32,40,43,46,52,55,58,66,68-nonadecaoxo-69-[[2-[(5-oxopyrrolidine-2-carbonyl)amino]acetyl]amino]-36,37,61,62,71,72-hexathia-3,6,9,12,15,18,21,24,27,30,33,41,44,47,53,56,59,65,67-nonadecazatetracyclo[32.25.7.716,39.047,51]triheptacontan-22-yl]acetic acid
CID 175663258
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(C[C@@H]2NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]4CCC(=O)N4)C(C)C)CSSC[C@@H](C(N)=O)NC2=O)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N3)cc1.
What is the InChIKey of (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?
The InChIKey is FQZFZFLIRSDBRK-WIRYOQIKSA-N. The full InChI is InChI=1S/C63H89N17O16S4/c1-32(2)20-41-57(89)78-47-29-100-98-28-46(55(87)68-25-50(83)71-42(21-34-9-13-37(81)14-10-34)58(90)72-39(56(88)73-41)8-6-7-19-64)77-62(94)48(79-63(95)52(33(3)4)80-51(84)26-67-54(86)40-17-18-49(82)70-40)30-99-97-27-45(53(65)85)76-59(91)43(22-35-11-15-38(96-5)16-12-35)74-60(92)44(75-61(47)93)23-36-24-66-31-69-36/h9-16,24,31-33,39-48,52,81H,6-8,17-23,25-30,64H2,1-5H3,(H2,65,85)(H,66,69)(H,67,86)(H,68,87)(H,70,82)(H,71,83)(H,72,90)(H,73,88)(H,74,92)(H,75,93)(H,76,91)(H,77,94)(H,78,89)(H,79,95)(H,80,84)/t39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,52-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1468.78 g/mol, XLogP of -3.38, 21 rotatable bonds, 17 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 44550561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).