3-[11-[[2-[[2-[[2-[[2-[(2-amino-3-tert-butylsulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]carbamoylamino]-25-(7-aminoheptylcarbamoyl)-44-butan-2-yl-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontan-41-yl]propanoic acid

C90H146N22O22S4 — CID 123296381

IUPAC3-[11-[[2-[[2-[[2-[[2-[(2-amino-3-tert-butylsulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]carbamoylamino]-25-(7-aminoheptylcarbamoyl)-44-butan-2-yl-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontan-41-yl]propanoic acid
SMILESCCC(C)C1NC(=O)C2NC(=O)C(CC(C)C)NC(=O)C(NC(=O)NC(=O)C(NC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)CNC(=O)C(CO)NC(=O)C(N)CSC(C)(C)C)C(C)C)C(C)SCC(NC(=O)C(CCC(=O)O)NC1=O)C(=O)NCC(=O)NC1C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CSC2C)C(=O)NC(C)C(=O)NC(C(=O)NCCCCCCCN)CSC1C
InChIInChI=1S/C90H146N22O22S4/c1-18-47(10)69-85(130)99-56(28-29-66(116)117)78(123)104-62-41-136-51(14)72(111-89(134)112-84(129)68(46(8)9)108-81(126)59(34-52-35-94-55-27-23-22-26-53(52)55)98-64(114)36-95-75(120)60(38-113)102-74(119)54(92)39-138-90(15,16)17)87(132)101-58(33-44(4)5)80(125)110-71(88(133)109-69)50(13)137-42-63-82(127)97-48(11)73(118)103-61(76(121)93-31-25-21-19-20-24-30-91)40-135-49(12)70(106-65(115)37-96-77(62)122)86(131)100-57(32-43(2)3)79(124)107-67(45(6)7)83(128)105-63/h22-23,26-27,35,43-51,54,56-63,67-72,94,113H,18-21,24-25,28-34,36-42,91-92H2,1-17H3,(H,93,121)(H,95,120)(H,96,122)(H,97,127)(H,98,114)(H,99,130)(H,100,131)(H,101,132)(H,102,119)(H,103,118)(H,104,123)(H,105,128)(H,106,115)(H,107,124)(H,108,126)(H,109,133)(H,110,125)(H,116,117)(H2,111,112,129,134)
InChIKeyWWVCFTRJQYRQPE-UHFFFAOYSA-N
MW2016.56 g/mol
LogP-2.46
Rot. Bonds34

About 3-[11-[[2-[[2-[[2-[[2-[(2-amino-3-tert-butylsulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]carbamoylamino]-25-(7-aminoheptylcarbamoyl)-44-butan-2-yl-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontan-41-yl]propanoic acid

3-[11-[[2-[[2-[[2-[[2-[(2-amino-3-tert-butylsulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]carbamoylamino]-25-(7-aminoheptylcarbamoyl)-44-butan-2-yl-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontan-41-yl]propanoic acid (PubChem CID 123296381) has the molecular formula C90H146N22O22S4 and a molecular weight of 2016.56 g/mol. Its IUPAC name is 3-[11-[[2-[[2-[[2-[[2-[(2-amino-3-tert-butylsulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]carbamoylamino]-25-(7-aminoheptylcarbamoyl)-44-butan-2-yl-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontan-41-yl]propanoic acid.

Molecular Properties

Compound Name3-[11-[[2-[[2-[[2-[[2-[(2-amino-3-tert-butylsulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]carbamoylamino]-25-(7-aminoheptylcarbamoyl)-44-butan-2-yl-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontan-41-yl]propanoic acid
PubChem CID123296381
Molecular FormulaC90H146N22O22S4
Molecular Weight2016.56 g/mol
Exact Mass2014.99
IUPAC Name3-[11-[[2-[[2-[[2-[[2-[(2-amino-3-tert-butylsulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]carbamoylamino]-25-(7-aminoheptylcarbamoyl)-44-butan-2-yl-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontan-41-yl]propanoic acid
SMILESCCC(C)C1NC(=O)C2NC(=O)C(CC(C)C)NC(=O)C(NC(=O)NC(=O)C(NC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)CNC(=O)C(CO)NC(=O)C(N)CSC(C)(C)C)C(C)C)C(C)SCC(NC(=O)C(CCC(=O)O)NC1=O)C(=O)NCC(=O)NC1C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CSC2C)C(=O)NC(C)C(=O)NC(C(=O)NCCCCCCCN)CSC1C
InChIInChI=1S/C90H146N22O22S4/c1-18-47(10)69-85(130)99-56(28-29-66(116)117)78(123)104-62-41-136-51(14)72(111-89(134)112-84(129)68(46(8)9)108-81(126)59(34-52-35-94-55-27-23-22-26-53(52)55)98-64(114)36-95-75(120)60(38-113)102-74(119)54(92)39-138-90(15,16)17)87(132)101-58(33-44(4)5)80(125)110-71(88(133)109-69)50(13)137-42-63-82(127)97-48(11)73(118)103-61(76(121)93-31-25-21-19-20-24-30-91)40-135-49(12)70(106-65(115)37-96-77(62)122)86(131)100-57(32-43(2)3)79(124)107-67(45(6)7)83(128)105-63/h22-23,26-27,35,43-51,54,56-63,67-72,94,113H,18-21,24-25,28-34,36-42,91-92H2,1-17H3,(H,93,121)(H,95,120)(H,96,122)(H,97,127)(H,98,114)(H,99,130)(H,100,131)(H,101,132)(H,102,119)(H,103,118)(H,104,123)(H,105,128)(H,106,115)(H,107,124)(H,108,126)(H,109,133)(H,110,125)(H,116,117)(H2,111,112,129,134)
InChIKeyWWVCFTRJQYRQPE-UHFFFAOYSA-N
XLogP-2.46
TPSA678.26 Ų
H-Bond Donors24
H-Bond Acceptors27
Rotatable Bonds34
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002016.56
LogP ≤ 5-2.46
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 3-[11-[[2-[[2-[[2-[[2-[(2-amino-3-tert-butylsulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]carbamoylamino]-25-(7-aminoheptylcarbamoyl)-44-butan-2-yl-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontan-41-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(1R,4R,5R,8S,11R,12R,15S,21R,22S,25R,28S,33S,36S,41S,44S)-25-(7-aminoheptylcarbamoyl)-11-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-44-[(2S)-butan-2-yl]-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontan-41-yl]propanoic acid
CID 71528805
3-[11-[[2-[[2-[[2-[[2-[(2-amino-3-ethylsulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]carbamoylamino]-44-butan-2-yl-25-[7-(ethylamino)heptylcarbamoyl]-32,38-dihydroxy-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,35,40,43,46-decaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontan-41-yl]propanoic acid
CID 123575685
(1R,4S,5S,8S,11R,12R,15S,21S,22R,25S,28R,33S,36S,41S,44R)-11-[[(3S,6S,9R,15S,18R)-18-amino-15-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-6-propan-2-yl-1-thia-4,7,10,13,16-pentazacyclononadecane-3-carbonyl]amino]-44-[(2R)-butan-2-yl]-41-(2-carboxyethyl)-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontane-25-carboxylic acid
CID 162912843
(1R,4S,5S,8S,11S,12S,15R,21R,22S,25R,28S,33S,36S,41S,44S)-11-[[(3S,6S,9S,15S,18R)-18-amino-15-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-6-propan-2-yl-1-thia-4,7,10,13,16-pentazacyclononadecane-3-carbonyl]amino]-33,44-di(butan-2-yl)-41-(2-carboxyethyl)-4,12,22,28-tetramethyl-8-(2-methylpropyl)-7,10,16,19,23,27,30,32,35,38,40,43,46-tridecaoxo-36-propan-2-yl-3,13,23λ4-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontane-25-carboxylic acid
CID 89020125
(1R,4S,5S,8S,12S,15R,21S,22S,25R,28S,33S,36S,41S,44S)-11-[[(3R)-18-amino-15-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-6-propan-2-yl-1-thia-4,7,10,13,16-pentazacyclononadecane-3-carbonyl]amino]-33,44-bis[(2S)-butan-2-yl]-41-(2-carboxyethyl)-4,12,22,28-tetramethyl-8-(2-methylpropyl)-7,10,16,19,23,27,30,32,35,38,40,43,46-tridecaoxo-36-propan-2-yl-3,13,23λ4-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontane-25-carboxylic acid
CID 171030549
(1R,6R,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42R,47R,50S,53S,56S,59S,62S,65S,68S,71S,74R,80S,83S,88R)-88-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-6-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-53,68-bis(4-aminobutyl)-42-[[2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylbutyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-30-(3-amino-3-oxopropyl)-33,39,80-tris[(2S)-butan-2-yl]-12,24,65-tris(3-carbamimidamidopropyl)-15-(2-carboxyethyl)-71-[(1R)-1-hydroxyethyl]-62-(hydroxymethyl)-50-[(4-hydroxyphenyl)methyl]-27,36,56-trimethyl-18,59,83-tris(2-methylpropyl)-7,10,13,16,19,22,25,28,31,34,37,40,49,52,55,58,61,64,67,70,73,76,79,82,85,87-hexacosaoxo-21-propan-2-yl-3,4,44,45,90,91-hexathia-8,11,14,17,20,23,26,29,32,35,38,41,48,51,54,57,60,63,66,69,72,75,78,81,84,86-hexacosazabicyclo[72.11.7]dononacontane-47-carboxylic acid
CID 71300770
3-[(1R,4S,7S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,51S,54S,57S,60R,65R,68S,71S,74S)-65-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-27,57-bis(4-aminobutyl)-21-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-24-(3-amino-3-oxopropyl)-54,74-bis(3-carbamimidamidopropyl)-45-(carboxymethyl)-39-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-30,36,68-tris(1H-indol-3-ylmethyl)-51-methyl-7,71-bis(2-methylpropyl)-33-(2-methylsulfanylethyl)-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,67,70,73,76,81-tricosaoxo-4-propan-2-yl-18,19,62,63,78,79-hexathia-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,66,69,72,75,82-tricosazatricyclo[40.34.4.216,60]dooctacontan-13-yl]propanoic acid
CID 172873110
(2S)-1-[(2S)-2-[[2-[[(1R,2aS,4S,8aS,11aS,13S,14aS,16S,17aR,19S,20aS,22S,26aS,28R,29aS,31S,32aS,34R,35aS,38aS,39R,41aS,42S,44aS,45S,47aS,48S,50aS,51R,54S,56aS,57S,59aS,60S,62aS,63S,65aS,66S,69S,72S,75S,81S,87S,90R,99S)-20a,26a,57,72-tetrakis(4-aminobutyl)-34-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]propanoyl]amino]-31,75,81-tris(2-amino-2-oxoethyl)-87-(3-amino-3-oxopropyl)-8a,38a,56a,59a,69-pentabenzyl-19,65a-bis[(2S)-butan-2-yl]-13,47a,48-tris(3-carbamimidamidopropyl)-45,54,60-tris(2-carboxyethyl)-35a-(carboxymethyl)-63-(hydroxymethyl)-42,66,99-tris[(4-hydroxyphenyl)methyl]-44a-(1H-indol-3-ylmethyl)-32a,41a,62a-trimethyl-11a,28-bis(2-methylpropyl)-1a,3,7a,9,10a,12,13a,15,16a,18,19a,21,22a,25a,27,28a,30,31a,33,34a,37a,40a,41,43a,44,46a,47,49a,50,53,55a,56,58a,59,61a,62,64a,65,67a,68,71,74,77,80,83,86,89,92,95,98-pentacontaoxo-14a,16,29a-tri(propan-2-yl)-36,37,69a,70a,73a,74a-hexathia-a,2,6a,8,9a,11,12a,14,15a,17,18a,20,21a,24a,26,27a,29,30a,32,33a,36a,39a,40,42a,43,45a,46,48a,49,52,54a,55,57a,58,60a,61,63a,64,66a,67,70,73,76,79,82,85,88,91,94,97-pentacontazaheptacyclo[88.77.4.451,117.04,8.022,26.0102,106.0150,154]pentaheptacontahectane-39-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 137091151
(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,5S,8S,11S,14S,17S,20S,23S)-17-(3-amino-3-oxopropyl)-11-[(2S)-butan-2-yl]-20-methyl-2-(2-methylpropyl)-3,6,9,12,15,18,21,25-octaoxo-5,8,14-tri(propan-2-yl)-1,4,7,10,13,16,19,22-octazacyclopentacosane-23-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 169492257
(4S)-5-[[(2R)-1-[[2-[[(3R,6S,9R,12S,15S,18S)-3-[[(2S)-1-(2-aminoethylamino)-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-12-[(2S)-butan-2-yl]-6-methyl-1,5,8,11,14,17-hexaoxo-15-propan-2-yl-9-(sulfanylmethyl)-1λ4-thia-4,7,10,13,16-pentazacycloicos-18-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 71600035
(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(1R,7S,10S,13R,16S,19S,22S,25S,28S,31S,34R,37S,40S,43S,46S,49S,52R,55S,58S,61R,68R)-31,43-bis(2-amino-2-oxoethyl)-55-(3-amino-3-oxopropyl)-16,25,28-tris[(2S)-butan-2-yl]-10,19,49-tris(3-carbamimidamidopropyl)-7,37-bis(carboxymethyl)-61-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-40,46-bis(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-58-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,66-henicosaoxo-63,64,70,71,74,75-hexathia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,67-henicosazatricyclo[32.31.7.413,52]hexaheptacontane-68-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 127034998
(3S)-3-[[(2S)-2-[[(2S)-2-[[(1R,4R,7S,10R,13S,16R,19S,22R,25R,28R,31S,36S,39R,42S,45R)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-19,22,28-tris(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-10-methyl-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-45-propan-2-yl-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentacontane-36-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 77282103

Frequently Asked Questions

What is the IUPAC name of 3-[11-[[2-[[2-[[2-[[2-[(2-amino-3-tert-butylsulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]carbamoylamino]-25-(7-aminoheptylcarbamoyl)-44-butan-2-yl-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontan-41-yl]propanoic acid?
The IUPAC name of 3-[11-[[2-[[2-[[2-[[2-[(2-amino-3-tert-butylsulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]carbamoylamino]-25-(7-aminoheptylcarbamoyl)-44-butan-2-yl-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontan-41-yl]propanoic acid (CID 123296381) is 3-[11-[[2-[[2-[[2-[[2-[(2-amino-3-tert-butylsulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]carbamoylamino]-25-(7-aminoheptylcarbamoyl)-44-butan-2-yl-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontan-41-yl]propanoic acid.
What is the SMILES notation for 3-[11-[[2-[[2-[[2-[[2-[(2-amino-3-tert-butylsulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]carbamoylamino]-25-(7-aminoheptylcarbamoyl)-44-butan-2-yl-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontan-41-yl]propanoic acid?
The canonical SMILES for 3-[11-[[2-[[2-[[2-[[2-[(2-amino-3-tert-butylsulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]carbamoylamino]-25-(7-aminoheptylcarbamoyl)-44-butan-2-yl-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontan-41-yl]propanoic acid is CCC(C)C1NC(=O)C2NC(=O)C(CC(C)C)NC(=O)C(NC(=O)NC(=O)C(NC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)CNC(=O)C(CO)NC(=O)C(N)CSC(C)(C)C)C(C)C)C(C)SCC(NC(=O)C(CCC(=O)O)NC1=O)C(=O)NCC(=O)NC1C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CSC2C)C(=O)NC(C)C(=O)NC(C(=O)NCCCCCCCN)CSC1C.
What is the InChIKey of 3-[11-[[2-[[2-[[2-[[2-[(2-amino-3-tert-butylsulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]carbamoylamino]-25-(7-aminoheptylcarbamoyl)-44-butan-2-yl-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontan-41-yl]propanoic acid?
The InChIKey is WWVCFTRJQYRQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H146N22O22S4/c1-18-47(10)69-85(130)99-56(28-29-66(116)117)78(123)104-62-41-136-51(14)72(111-89(134)112-84(129)68(46(8)9)108-81(126)59(34-52-35-94-55-27-23-22-26-53(52)55)98-64(114)36-95-75(120)60(38-113)102-74(119)54(92)39-138-90(15,16)17)87(132)101-58(33-44(4)5)80(125)110-71(88(133)109-69)50(13)137-42-63-82(127)97-48(11)73(118)103-61(76(121)93-31-25-21-19-20-24-30-91)40-135-49(12)70(106-65(115)37-96-77(62)122)86(131)100-57(32-43(2)3)79(124)107-67(45(6)7)83(128)105-63/h22-23,26-27,35,43-51,54,56-63,67-72,94,113H,18-21,24-25,28-34,36-42,91-92H2,1-17H3,(H,93,121)(H,95,120)(H,96,122)(H,97,127)(H,98,114)(H,99,130)(H,100,131)(H,101,132)(H,102,119)(H,103,118)(H,104,123)(H,105,128)(H,106,115)(H,107,124)(H,108,126)(H,109,133)(H,110,125)(H,116,117)(H2,111,112,129,134).
What are the key properties of 3-[11-[[2-[[2-[[2-[[2-[(2-amino-3-tert-butylsulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]carbamoylamino]-25-(7-aminoheptylcarbamoyl)-44-butan-2-yl-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontan-41-yl]propanoic acid?
3-[11-[[2-[[2-[[2-[[2-[(2-amino-3-tert-butylsulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]carbamoylamino]-25-(7-aminoheptylcarbamoyl)-44-butan-2-yl-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontan-41-yl]propanoic acid has a molecular weight of 2016.56 g/mol, XLogP of -2.46, 34 rotatable bonds, 24 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[11-[[2-[[2-[[2-[[2-[(2-amino-3-tert-butylsulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]carbamoylamino]-25-(7-aminoheptylcarbamoyl)-44-butan-2-yl-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontan-41-yl]propanoic acid is sourced from PubChem (CID 123296381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).