(1R,4S,7S,13S,16R,22S,25R,32S)-19-[(2S)-butan-2-yl]-22-(2-carboxyethyl)-32-[(1R)-1-hydroxyethyl]-10-[(4-hydroxyphenyl)methyl]-25-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-4,7,13-trimethyl-3,6,9,12,15,18,21,24,30,33,36-undecaoxo-27,28,40,41-tetrathia-2,5,8,11,14,17,20,23,31,34,37-undecazabicyclo[14.13.13]dotetracontane-38-carboxylic acid

C58H87N15O21S4 — CID 170997272

IUPAC(1R,4S,7S,13S,16R,22S,25R,32S)-19-[(2S)-butan-2-yl]-22-(2-carboxyethyl)-32-[(1R)-1-hydroxyethyl]-10-[(4-hydroxyphenyl)methyl]-25-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-4,7,13-trimethyl-3,6,9,12,15,18,21,24,30,33,36-undecaoxo-27,28,40,41-tetrathia-2,5,8,11,14,17,20,23,31,34,37-undecazabicyclo[14.13.13]dotetracontane-38-carboxylic acid
SMILESCC[C@H](C)C1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]2CCCN2)[C@@H](C)O)CSSC[C@@H]2NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C(Cc3ccc(O)cc3)NC(=O)[C@H](C)NC(=O)[C@H](CSSCC(C(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC2=O)NC1=O
InChIInChI=1S/C58H87N15O21S4/c1-8-25(2)43-56(91)69-36-21-97-98-24-39(58(93)94)65-40(77)19-61-55(90)44(29(6)74)73-54(89)38(68-48(83)27(4)62-46(81)26(3)63-51(86)35(18-31-11-13-32(76)14-12-31)67-47(82)28(5)64-52(36)87)23-96-95-22-37(53(88)66-34(50(85)72-43)15-16-42(79)80)70-57(92)45(30(7)75)71-41(78)20-60-49(84)33-10-9-17-59-33/h11-14,25-30,33-39,43-45,59,74-76H,8-10,15-24H2,1-7H3,(H,60,84)(H,61,90)(H,62,81)(H,63,86)(H,64,87)(H,65,77)(H,66,88)(H,67,82)(H,68,83)(H,69,91)(H,70,92)(H,71,78)(H,72,85)(H,73,89)(H,79,80)(H,93,94)/t25-,26-,27-,28-,29+,30+,33-,34-,35?,36-,37-,38-,39?,43?,44-,45-/m0/s1
InChIKeyXPNQMTAYRNMRRD-BKFYBBPHSA-N
MW1458.69 g/mol
LogP-6.66
Rot. Bonds16

About (1R,4S,7S,13S,16R,22S,25R,32S)-19-[(2S)-butan-2-yl]-22-(2-carboxyethyl)-32-[(1R)-1-hydroxyethyl]-10-[(4-hydroxyphenyl)methyl]-25-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-4,7,13-trimethyl-3,6,9,12,15,18,21,24,30,33,36-undecaoxo-27,28,40,41-tetrathia-2,5,8,11,14,17,20,23,31,34,37-undecazabicyclo[14.13.13]dotetracontane-38-carboxylic acid

(1R,4S,7S,13S,16R,22S,25R,32S)-19-[(2S)-butan-2-yl]-22-(2-carboxyethyl)-32-[(1R)-1-hydroxyethyl]-10-[(4-hydroxyphenyl)methyl]-25-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-4,7,13-trimethyl-3,6,9,12,15,18,21,24,30,33,36-undecaoxo-27,28,40,41-tetrathia-2,5,8,11,14,17,20,23,31,34,37-undecazabicyclo[14.13.13]dotetracontane-38-carboxylic acid (PubChem CID 170997272) has the molecular formula C58H87N15O21S4 and a molecular weight of 1458.69 g/mol. Its IUPAC name is (1R,4S,7S,13S,16R,22S,25R,32S)-19-[(2S)-butan-2-yl]-22-(2-carboxyethyl)-32-[(1R)-1-hydroxyethyl]-10-[(4-hydroxyphenyl)methyl]-25-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-4,7,13-trimethyl-3,6,9,12,15,18,21,24,30,33,36-undecaoxo-27,28,40,41-tetrathia-2,5,8,11,14,17,20,23,31,34,37-undecazabicyclo[14.13.13]dotetracontane-38-carboxylic acid.

Molecular Properties

Compound Name(1R,4S,7S,13S,16R,22S,25R,32S)-19-[(2S)-butan-2-yl]-22-(2-carboxyethyl)-32-[(1R)-1-hydroxyethyl]-10-[(4-hydroxyphenyl)methyl]-25-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-4,7,13-trimethyl-3,6,9,12,15,18,21,24,30,33,36-undecaoxo-27,28,40,41-tetrathia-2,5,8,11,14,17,20,23,31,34,37-undecazabicyclo[14.13.13]dotetracontane-38-carboxylic acid
PubChem CID170997272
Molecular FormulaC58H87N15O21S4
Molecular Weight1458.69 g/mol
Exact Mass1457.51
IUPAC Name(1R,4S,7S,13S,16R,22S,25R,32S)-19-[(2S)-butan-2-yl]-22-(2-carboxyethyl)-32-[(1R)-1-hydroxyethyl]-10-[(4-hydroxyphenyl)methyl]-25-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-4,7,13-trimethyl-3,6,9,12,15,18,21,24,30,33,36-undecaoxo-27,28,40,41-tetrathia-2,5,8,11,14,17,20,23,31,34,37-undecazabicyclo[14.13.13]dotetracontane-38-carboxylic acid
SMILESCC[C@H](C)C1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]2CCCN2)[C@@H](C)O)CSSC[C@@H]2NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C(Cc3ccc(O)cc3)NC(=O)[C@H](C)NC(=O)[C@H](CSSCC(C(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC2=O)NC1=O
InChIInChI=1S/C58H87N15O21S4/c1-8-25(2)43-56(91)69-36-21-97-98-24-39(58(93)94)65-40(77)19-61-55(90)44(29(6)74)73-54(89)38(68-48(83)27(4)62-46(81)26(3)63-51(86)35(18-31-11-13-32(76)14-12-31)67-47(82)28(5)64-52(36)87)23-96-95-22-37(53(88)66-34(50(85)72-43)15-16-42(79)80)70-57(92)45(30(7)75)71-41(78)20-60-49(84)33-10-9-17-59-33/h11-14,25-30,33-39,43-45,59,74-76H,8-10,15-24H2,1-7H3,(H,60,84)(H,61,90)(H,62,81)(H,63,86)(H,64,87)(H,65,77)(H,66,88)(H,67,82)(H,68,83)(H,69,91)(H,70,92)(H,71,78)(H,72,85)(H,73,89)(H,79,80)(H,93,94)/t25-,26-,27-,28-,29+,30+,33-,34-,35?,36-,37-,38-,39?,43?,44-,45-/m0/s1
InChIKeyXPNQMTAYRNMRRD-BKFYBBPHSA-N
XLogP-6.66
TPSA554.72 Ų
H-Bond Donors20
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001458.69
LogP ≤ 5-6.66
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze (1R,4S,7S,13S,16R,22S,25R,32S)-19-[(2S)-butan-2-yl]-22-(2-carboxyethyl)-32-[(1R)-1-hydroxyethyl]-10-[(4-hydroxyphenyl)methyl]-25-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-4,7,13-trimethyl-3,6,9,12,15,18,21,24,30,33,36-undecaoxo-27,28,40,41-tetrathia-2,5,8,11,14,17,20,23,31,34,37-undecazabicyclo[14.13.13]dotetracontane-38-carboxylic acid with MolForge

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Related Compounds

(1R,4S,7S,10S,13S,16R,19S,22S,25R)-19-[(2S)-butan-2-yl]-22-(2-carboxyethyl)-32-[(1R)-1-hydroxyethyl]-10-[(4-hydroxyphenyl)methyl]-25-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-4,7,13-trimethyl-3,6,9,12,15,18,21,24,30,33,36-undecaoxo-27,28,40,41-tetrathia-2,5,8,11,14,17,20,23,31,34,37-undecazabicyclo[14.13.13]dotetracontane-38-carboxylic acid
CID 171666603
(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-tris(3-carbamimidamidopropyl)-84-(2-carboxyethyl)-25-(carboxymethyl)-2a,22,39,48-tetrakis[(1R)-1-hydroxyethyl]-7,63,81-tris(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-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 122187273
3-[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-21-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-38-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontan-27-yl]propanoic acid
CID 167093238
(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,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]-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
(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
(2S)-2-[[(1R,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-21-amino-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 170996924
(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-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
2-[[21-[[2-[[4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-(1-hydroxyethyl)-4-methyl-30-(2-methylpropyl)-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 171666701
(2S)-2-[[2-[[(1R,4S,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37S,40R,45R,48S,51R,54S,60S,66S,69R,79S,85S)-40-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-5-oxopentanoyl]amino]-22,25-bis(4-aminobutyl)-60-(2-amino-2-oxoethyl)-37-benzyl-31,48-bis[(2S)-butan-2-yl]-13,16,34,54-tetrakis(3-carbamimidamidopropyl)-4,10-bis(carboxymethyl)-7-(hydroxymethyl)-66-[(4-hydroxyphenyl)methyl]-85-methyl-28-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,46,49,52,55,58,61,64,67,74,80,83,86-pentacosaoxo-42,43,71,72,89,90-hexathia-2,5,8,11,14,17,20,23,26,29,32,35,38,47,50,53,56,59,62,65,68,75,81,84,87-pentacosazatetracyclo[43.28.14.419,51.075,79]hennonacontane-69-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 171347798

Frequently Asked Questions

What is the IUPAC name of (1R,4S,7S,13S,16R,22S,25R,32S)-19-[(2S)-butan-2-yl]-22-(2-carboxyethyl)-32-[(1R)-1-hydroxyethyl]-10-[(4-hydroxyphenyl)methyl]-25-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-4,7,13-trimethyl-3,6,9,12,15,18,21,24,30,33,36-undecaoxo-27,28,40,41-tetrathia-2,5,8,11,14,17,20,23,31,34,37-undecazabicyclo[14.13.13]dotetracontane-38-carboxylic acid?
The IUPAC name of (1R,4S,7S,13S,16R,22S,25R,32S)-19-[(2S)-butan-2-yl]-22-(2-carboxyethyl)-32-[(1R)-1-hydroxyethyl]-10-[(4-hydroxyphenyl)methyl]-25-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-4,7,13-trimethyl-3,6,9,12,15,18,21,24,30,33,36-undecaoxo-27,28,40,41-tetrathia-2,5,8,11,14,17,20,23,31,34,37-undecazabicyclo[14.13.13]dotetracontane-38-carboxylic acid (CID 170997272) is (1R,4S,7S,13S,16R,22S,25R,32S)-19-[(2S)-butan-2-yl]-22-(2-carboxyethyl)-32-[(1R)-1-hydroxyethyl]-10-[(4-hydroxyphenyl)methyl]-25-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-4,7,13-trimethyl-3,6,9,12,15,18,21,24,30,33,36-undecaoxo-27,28,40,41-tetrathia-2,5,8,11,14,17,20,23,31,34,37-undecazabicyclo[14.13.13]dotetracontane-38-carboxylic acid.
What is the SMILES notation for (1R,4S,7S,13S,16R,22S,25R,32S)-19-[(2S)-butan-2-yl]-22-(2-carboxyethyl)-32-[(1R)-1-hydroxyethyl]-10-[(4-hydroxyphenyl)methyl]-25-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-4,7,13-trimethyl-3,6,9,12,15,18,21,24,30,33,36-undecaoxo-27,28,40,41-tetrathia-2,5,8,11,14,17,20,23,31,34,37-undecazabicyclo[14.13.13]dotetracontane-38-carboxylic acid?
The canonical SMILES for (1R,4S,7S,13S,16R,22S,25R,32S)-19-[(2S)-butan-2-yl]-22-(2-carboxyethyl)-32-[(1R)-1-hydroxyethyl]-10-[(4-hydroxyphenyl)methyl]-25-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-4,7,13-trimethyl-3,6,9,12,15,18,21,24,30,33,36-undecaoxo-27,28,40,41-tetrathia-2,5,8,11,14,17,20,23,31,34,37-undecazabicyclo[14.13.13]dotetracontane-38-carboxylic acid is CC[C@H](C)C1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]2CCCN2)[C@@H](C)O)CSSC[C@@H]2NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C(Cc3ccc(O)cc3)NC(=O)[C@H](C)NC(=O)[C@H](CSSCC(C(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC2=O)NC1=O.
What is the InChIKey of (1R,4S,7S,13S,16R,22S,25R,32S)-19-[(2S)-butan-2-yl]-22-(2-carboxyethyl)-32-[(1R)-1-hydroxyethyl]-10-[(4-hydroxyphenyl)methyl]-25-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-4,7,13-trimethyl-3,6,9,12,15,18,21,24,30,33,36-undecaoxo-27,28,40,41-tetrathia-2,5,8,11,14,17,20,23,31,34,37-undecazabicyclo[14.13.13]dotetracontane-38-carboxylic acid?
The InChIKey is XPNQMTAYRNMRRD-BKFYBBPHSA-N. The full InChI is InChI=1S/C58H87N15O21S4/c1-8-25(2)43-56(91)69-36-21-97-98-24-39(58(93)94)65-40(77)19-61-55(90)44(29(6)74)73-54(89)38(68-48(83)27(4)62-46(81)26(3)63-51(86)35(18-31-11-13-32(76)14-12-31)67-47(82)28(5)64-52(36)87)23-96-95-22-37(53(88)66-34(50(85)72-43)15-16-42(79)80)70-57(92)45(30(7)75)71-41(78)20-60-49(84)33-10-9-17-59-33/h11-14,25-30,33-39,43-45,59,74-76H,8-10,15-24H2,1-7H3,(H,60,84)(H,61,90)(H,62,81)(H,63,86)(H,64,87)(H,65,77)(H,66,88)(H,67,82)(H,68,83)(H,69,91)(H,70,92)(H,71,78)(H,72,85)(H,73,89)(H,79,80)(H,93,94)/t25-,26-,27-,28-,29+,30+,33-,34-,35?,36-,37-,38-,39?,43?,44-,45-/m0/s1.
What are the key properties of (1R,4S,7S,13S,16R,22S,25R,32S)-19-[(2S)-butan-2-yl]-22-(2-carboxyethyl)-32-[(1R)-1-hydroxyethyl]-10-[(4-hydroxyphenyl)methyl]-25-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-4,7,13-trimethyl-3,6,9,12,15,18,21,24,30,33,36-undecaoxo-27,28,40,41-tetrathia-2,5,8,11,14,17,20,23,31,34,37-undecazabicyclo[14.13.13]dotetracontane-38-carboxylic acid?
(1R,4S,7S,13S,16R,22S,25R,32S)-19-[(2S)-butan-2-yl]-22-(2-carboxyethyl)-32-[(1R)-1-hydroxyethyl]-10-[(4-hydroxyphenyl)methyl]-25-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-4,7,13-trimethyl-3,6,9,12,15,18,21,24,30,33,36-undecaoxo-27,28,40,41-tetrathia-2,5,8,11,14,17,20,23,31,34,37-undecazabicyclo[14.13.13]dotetracontane-38-carboxylic acid has a molecular weight of 1458.69 g/mol, XLogP of -6.66, 16 rotatable bonds, 20 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,7S,13S,16R,22S,25R,32S)-19-[(2S)-butan-2-yl]-22-(2-carboxyethyl)-32-[(1R)-1-hydroxyethyl]-10-[(4-hydroxyphenyl)methyl]-25-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-4,7,13-trimethyl-3,6,9,12,15,18,21,24,30,33,36-undecaoxo-27,28,40,41-tetrathia-2,5,8,11,14,17,20,23,31,34,37-undecazabicyclo[14.13.13]dotetracontane-38-carboxylic acid is sourced from PubChem (CID 170997272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).