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

C94H143N35O30S6 — CID 175663258

IUPACacetic 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
SMILESCC(=O)O.[H]/N=C(\N)NCCCC1NC(=O)C(C)NC(=O)C(Cc2cnc[nH]2)NC(=O)C(CC(=O)O)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C2CSSCC(NC(=O)CNC(=O)C3CCC(=O)N3)C(=O)NC3CSSCC(NC1=O)C(=O)NC(C(N)=O)CSSCC(NC(=O)CNC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)CNC(=O)C(CC(N)=O)NC3=O)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(Cc1c[nH]c3ccccc13)C(=O)N2
InChIInChI=1S/C92H139N35O28S6.C2H4O2/c1-43-73(138)113-50(15-8-22-102-91(97)98)79(144)124-64-41-161-160-40-63-88(153)119-55(27-66(95)130)76(141)107-33-70(134)127-24-10-17-65(127)90(155)116-48(13-4-6-20-93)74(139)105-31-68(132)111-60(37-157-156-36-59(72(96)137)123-89(64)154)85(150)122-58(35-129)84(149)121-57(34-128)83(148)114-49(14-5-7-21-94)77(142)117-53(25-44-29-104-47-12-3-2-11-46(44)47)81(146)125-62(39-159-158-38-61(86(151)126-63)112-69(133)32-106-75(140)52-18-19-67(131)110-52)87(152)115-51(16-9-23-103-92(99)100)78(143)120-56(28-71(135)136)82(147)118-54(80(145)109-43)26-45-30-101-42-108-45;1-2(3)4/h2-3,11-12,29-30,42-43,48-65,104,128-129H,4-10,13-28,31-41,93-94H2,1H3,(H2,95,130)(H2,96,137)(H,101,108)(H,105,139)(H,106,140)(H,107,141)(H,109,145)(H,110,131)(H,111,132)(H,112,133)(H,113,138)(H,114,148)(H,115,152)(H,116,155)(H,117,142)(H,118,147)(H,119,153)(H,120,143)(H,121,149)(H,122,150)(H,123,154)(H,124,144)(H,125,146)(H,126,151)(H,135,136)(H4,97,98,102)(H4,99,100,103);1H3,(H,3,4)
InChIKeyFQXXEZBBTACUFG-UHFFFAOYSA-N
MW2435.79 g/mol
LogP-14.56
Rot. Bonds31

About 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

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 (PubChem CID 175663258) has the molecular formula C94H143N35O30S6 and a molecular weight of 2435.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameacetic 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
PubChem CID175663258
Molecular FormulaC94H143N35O30S6
Molecular Weight2435.79 g/mol
Exact Mass2433.91
IUPAC Nameacetic 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
SMILESCC(=O)O.[H]/N=C(\N)NCCCC1NC(=O)C(C)NC(=O)C(Cc2cnc[nH]2)NC(=O)C(CC(=O)O)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C2CSSCC(NC(=O)CNC(=O)C3CCC(=O)N3)C(=O)NC3CSSCC(NC1=O)C(=O)NC(C(N)=O)CSSCC(NC(=O)CNC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)CNC(=O)C(CC(N)=O)NC3=O)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(Cc1c[nH]c3ccccc13)C(=O)N2
InChIInChI=1S/C92H139N35O28S6.C2H4O2/c1-43-73(138)113-50(15-8-22-102-91(97)98)79(144)124-64-41-161-160-40-63-88(153)119-55(27-66(95)130)76(141)107-33-70(134)127-24-10-17-65(127)90(155)116-48(13-4-6-20-93)74(139)105-31-68(132)111-60(37-157-156-36-59(72(96)137)123-89(64)154)85(150)122-58(35-129)84(149)121-57(34-128)83(148)114-49(14-5-7-21-94)77(142)117-53(25-44-29-104-47-12-3-2-11-46(44)47)81(146)125-62(39-159-158-38-61(86(151)126-63)112-69(133)32-106-75(140)52-18-19-67(131)110-52)87(152)115-51(16-9-23-103-92(99)100)78(143)120-56(28-71(135)136)82(147)118-54(80(145)109-43)26-45-30-101-42-108-45;1-2(3)4/h2-3,11-12,29-30,42-43,48-65,104,128-129H,4-10,13-28,31-41,93-94H2,1H3,(H2,95,130)(H2,96,137)(H,101,108)(H,105,139)(H,106,140)(H,107,141)(H,109,145)(H,110,131)(H,111,132)(H,112,133)(H,113,138)(H,114,148)(H,115,152)(H,116,155)(H,117,142)(H,118,147)(H,119,153)(H,120,143)(H,121,149)(H,122,150)(H,123,154)(H,124,144)(H,125,146)(H,126,151)(H,135,136)(H4,97,98,102)(H4,99,100,103);1H3,(H,3,4)
InChIKeyFQXXEZBBTACUFG-UHFFFAOYSA-N
XLogP-14.56
TPSA1052.96 Ų
H-Bond Donors37
H-Bond Acceptors39
Rotatable Bonds31
Heavy Atoms165
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002435.79
LogP ≤ 5-14.56
H-Bond Donors ≤ 537
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

2-[(1R,6R,9S,12S,15S,18S,21S,24R,27S,30S,33S,36S,39R,42R,47R,56R)-30-(4-aminobutyl)-42-(2-amino-2-oxoethyl)-47-[[(2S)-4-amino-4-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]-9,21-bis(3-carbamimidamidopropyl)-56-carbamoyl-12,33,36-tris(hydroxymethyl)-15-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44,46,58-pentadecaoxo-3,4,49,50,53,54-hexathia-7,10,13,16,19,22,25,28,31,34,37,40,43,45,57-pentadecazatricyclo[22.20.7.76,39]octapentacontan-18-yl]acetic acid
CID 44560052
2-[(1R,6R,9S,12S,15S,18S,21S,24R,27S,30S,33S,36S,39R,42R,47R,56R)-30-(4-aminobutyl)-42-(2-amino-2-oxoethyl)-47-[[(2S)-5-carbamimidamido-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-9,21-bis(3-carbamimidamidopropyl)-56-carbamoyl-12,33,36-tris(hydroxymethyl)-15-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44,46,58-pentadecaoxo-3,4,49,50,53,54-hexathia-7,10,13,16,19,22,25,28,31,34,37,40,43,45,57-pentadecazatricyclo[22.20.7.76,39]octapentacontan-18-yl]acetic acid
CID 44560053
2-[(1R,4S,13R,16S,19S,22S,25S,28R,31S,34S,37S,40S,43S,46R,53R,60R)-22-(4-aminobutyl)-4-(2-amino-2-oxoethyl)-53-[[(2S)-4-amino-4-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]-31,43-bis(3-carbamimidamidopropyl)-60-carbamoyl-16,19-bis(hydroxymethyl)-37-(1H-imidazol-4-ylmethyl)-25-(1H-indol-3-ylmethyl)-40-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,52,58-heptadecaoxo-48,49,62,63-tetrathia-55,56-diselena-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,51,59-heptadecazatricyclo[26.22.7.713,46]tetrahexacontan-34-yl]acetic acid
CID 25268525
(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-53-[(2-aminoacetyl)amino]-30-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-36-(3-carbamimidamidopropyl)-12-(2-carboxyethyl)-24,45-bis(carboxymethyl)-48-(hydroxymethyl)-21-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontane-6-carboxylic acid
CID 71717114
2-[(1R,6R,9S,12S,15S,18S,21S,24R,27S,33S,36S,39R,42S,47R,56R)-47-amino-42-(2-amino-2-oxoethyl)-9,21-bis(3-carbamimidamidopropyl)-56-carbamoyl-12,33,36-tris(hydroxymethyl)-15-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-31-octyl-8,11,14,17,20,23,26,29,32,35,38,41,44,46,58-pentadecaoxo-3,4,49,50,53,54-hexathia-7,10,13,16,19,22,25,28,31,34,37,40,43,45,57-pentadecazatricyclo[22.20.7.76,39]octapentacontan-18-yl]acetic acid
CID 73355075
3-[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-53-[(2-aminoacetyl)amino]-24-(2-amino-2-oxoethyl)-30-(3-carbamimidamidopropyl)-6-carbamoyl-48-(hydroxymethyl)-21,45-bis(1H-imidazol-5-ylmethyl)-36-methyl-9-(2-methylpropyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-27-propan-2-yl-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontan-12-yl]propanoic acid
CID 164623887
(3S)-3-amino-4-[[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,69S,72R,77R,80S,86S,89S,92S,95S)-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-22,36,95-tris(4-aminobutyl)-16,60-bis(2-amino-2-oxoethyl)-89-benzyl-4-[(2S)-butan-2-yl]-45,69,92-tris(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-86-methyl-57,80-bis(2-methylpropyl)-2,3a,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,68,71,78,81,84,87,90,93,96-octacosaoxo-54-propan-2-yl-a,27,28,74,75,99-hexathia-2a,3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,67,70,79,82,85,88,91,94,97-octacosazapentacyclo[49.46.4.225,72.06,10.063,67]trihectan-77-yl]amino]-4-oxobutanoic acid
CID 118734485
(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
(1R,4S,7R,12R,15S,18S,21S,27S,30S,36S,39R,47S,50S,53S,56S,59R,66S,69S,72R,78S,83S,86S,89S)-15-(4-aminobutyl)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-47-(2-amino-2-oxoethyl)-83-(3-amino-3-oxopropyl)-56,66-dibenzyl-36,89-bis(3-carbamimidamidopropyl)-69-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-53-(1H-imidazol-5-ylmethyl)-4,78-dimethyl-21,27,30,50,86-pentakis(2-methylpropyl)-2,5,13,16,19,22,25,28,31,34,37,45,48,51,54,57,65,68,71,77,80,81,84,87,90-pentacosaoxo-9,10,41,42,61,62-hexathia-3,6,14,17,20,23,26,29,32,35,38,46,49,52,55,58,64,67,70,76,79,82,85,88,91-pentacosazatetracyclo[37.24.17.1112,59.072,76]hennonacontane-7-carboxamide
CID 73352093
3-[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,39S,42S,45R,48S,51S,54S,57R,62R,65S,68S,71S,74S,77S)-25-acetamido-57-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-10,48,65-tris(4-aminobutyl)-22-(3-amino-3-oxopropyl)-16-benzyl-68-(3-carbamimidamidopropyl)-19,42,71-tris(2-carboxyethyl)-77-(carboxymethyl)-74-(hydroxymethyl)-54-(1H-indol-3-ylmethyl)-13,39,51-tris(2-methylpropyl)-3,9,12,15,18,21,24,31,34,37,40,43,46,49,52,55,64,67,70,73,76,79,84-tricosaoxo-27,28,59,60,81,82-hexathia-2,8,11,14,17,20,23,32,35,38,41,44,47,50,53,56,63,66,69,72,75,78,85-tricosazatetracyclo[43.34.4.230,62.04,8]pentaoctacontan-33-yl]propanoic acid
CID 166632830
(3S)-3-amino-4-[[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,69S,72R,77R,80S,86S,89S,92S,95S)-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-22,36,95-tris(4-aminobutyl)-16,60-bis(2-amino-2-oxoethyl)-86-benzyl-4-[(2S)-butan-2-yl]-45,69,92-tris(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-57,80,89-tris(2-methylpropyl)-2,3a,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,68,71,78,81,84,87,90,93,96-octacosaoxo-54-propan-2-yl-a,27,28,74,75,99-hexathia-2a,3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,67,70,79,82,85,88,91,94,97-octacosazapentacyclo[49.46.4.225,72.06,10.063,67]trihectan-77-yl]amino]-4-oxobutanoic acid
CID 118734477
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)O.[H]/N=C(\N)NCCCC1NC(=O)C(C)NC(=O)C(Cc2cnc[nH]2)NC(=O)C(CC(=O)O)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C2CSSCC(NC(=O)CNC(=O)C3CCC(=O)N3)C(=O)NC3CSSCC(NC1=O)C(=O)NC(C(N)=O)CSSCC(NC(=O)CNC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)CNC(=O)C(CC(N)=O)NC3=O)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(Cc1c[nH]c3ccccc13)C(=O)N2.
What is the InChIKey of 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?
The InChIKey is FQXXEZBBTACUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H139N35O28S6.C2H4O2/c1-43-73(138)113-50(15-8-22-102-91(97)98)79(144)124-64-41-161-160-40-63-88(153)119-55(27-66(95)130)76(141)107-33-70(134)127-24-10-17-65(127)90(155)116-48(13-4-6-20-93)74(139)105-31-68(132)111-60(37-157-156-36-59(72(96)137)123-89(64)154)85(150)122-58(35-129)84(149)121-57(34-128)83(148)114-49(14-5-7-21-94)77(142)117-53(25-44-29-104-47-12-3-2-11-46(44)47)81(146)125-62(39-159-158-38-61(86(151)126-63)112-69(133)32-106-75(140)52-18-19-67(131)110-52)87(152)115-51(16-9-23-103-92(99)100)78(143)120-56(28-71(135)136)82(147)118-54(80(145)109-43)26-45-30-101-42-108-45;1-2(3)4/h2-3,11-12,29-30,42-43,48-65,104,128-129H,4-10,13-28,31-41,93-94H2,1H3,(H2,95,130)(H2,96,137)(H,101,108)(H,105,139)(H,106,140)(H,107,141)(H,109,145)(H,110,131)(H,111,132)(H,112,133)(H,113,138)(H,114,148)(H,115,152)(H,116,155)(H,117,142)(H,118,147)(H,119,153)(H,120,143)(H,121,149)(H,122,150)(H,123,154)(H,124,144)(H,125,146)(H,126,151)(H,135,136)(H4,97,98,102)(H4,99,100,103);1H3,(H,3,4).
What are the key properties of 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?
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 has a molecular weight of 2435.79 g/mol, XLogP of -14.56, 31 rotatable bonds, 37 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175663258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).