(4R,7R,11S,14S,17S,20R)-14-[4-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]butyl]-7-(4-aminobutyl)-11-benzyl-17-[(2S)-butan-2-yl]-20-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-(3-methylbutanoylamino)-3-(5H-tetrazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(3-methylimidazol-4-yl)propanoyl]amino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]-6,9,13,16,19-pentaoxo-1,2-dithia-5,8,12,15,18-pentazacyclohenicosane-4-carboxamide

C82H119N21O17S2 — CID 175620042

IUPAC(4R,7R,11S,14S,17S,20R)-14-[4-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]butyl]-7-(4-aminobutyl)-11-benzyl-17-[(2S)-butan-2-yl]-20-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-(3-methylbutanoylamino)-3-(5H-tetrazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(3-methylimidazol-4-yl)propanoyl]amino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]-6,9,13,16,19-pentaoxo-1,2-dithia-5,8,12,15,18-pentazacyclohenicosane-4-carboxamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2cncn2C)NC(=O)[C@@H](NC(=O)[C@H](CC2N=NN=N2)NC(=O)CC(C)C)[C@@H](C)O)C(c2ccccc2)c2ccccc2)CSSC[C@@H](C(N)=O)NC(=O)[C@@H](CCCCN)NC(=O)C[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(C)=O)NC1=O
InChIInChI=1S/C82H119N21O17S2/c1-8-50(4)70-80(116)91-59(30-19-21-33-87-68(108)45-120-38-37-119-36-34-86-52(6)105)74(110)88-56(40-53-23-12-9-13-24-53)41-67(107)89-58(29-18-20-32-83)75(111)93-62(73(84)109)46-121-122-47-63(78(114)95-70)94-79(115)64-31-22-35-103(64)82(118)72(69(54-25-14-10-15-26-54)55-27-16-11-17-28-55)97-76(112)60(42-57-44-85-48-102(57)7)92-81(117)71(51(5)104)96-77(113)61(43-65-98-100-101-99-65)90-66(106)39-49(2)3/h9-17,23-28,44,48-51,56,58-65,69-72,104H,8,18-22,29-43,45-47,83H2,1-7H3,(H2,84,109)(H,86,105)(H,87,108)(H,88,110)(H,89,107)(H,90,106)(H,91,116)(H,92,117)(H,93,111)(H,94,115)(H,95,114)(H,96,113)(H,97,112)/t50-,51+,56-,58+,59-,60-,61-,62-,63-,64-,70-,71-,72-/m0/s1
InChIKeyMLVSLJJMBVSUDP-LSULCRISSA-N
MW1735.12 g/mol
LogP0.75
Rot. Bonds42

About (4R,7R,11S,14S,17S,20R)-14-[4-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]butyl]-7-(4-aminobutyl)-11-benzyl-17-[(2S)-butan-2-yl]-20-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-(3-methylbutanoylamino)-3-(5H-tetrazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(3-methylimidazol-4-yl)propanoyl]amino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]-6,9,13,16,19-pentaoxo-1,2-dithia-5,8,12,15,18-pentazacyclohenicosane-4-carboxamide

(4R,7R,11S,14S,17S,20R)-14-[4-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]butyl]-7-(4-aminobutyl)-11-benzyl-17-[(2S)-butan-2-yl]-20-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-(3-methylbutanoylamino)-3-(5H-tetrazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(3-methylimidazol-4-yl)propanoyl]amino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]-6,9,13,16,19-pentaoxo-1,2-dithia-5,8,12,15,18-pentazacyclohenicosane-4-carboxamide (PubChem CID 175620042) has the molecular formula C82H119N21O17S2 and a molecular weight of 1735.12 g/mol. Its IUPAC name is (4R,7R,11S,14S,17S,20R)-14-[4-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]butyl]-7-(4-aminobutyl)-11-benzyl-17-[(2S)-butan-2-yl]-20-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-(3-methylbutanoylamino)-3-(5H-tetrazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(3-methylimidazol-4-yl)propanoyl]amino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]-6,9,13,16,19-pentaoxo-1,2-dithia-5,8,12,15,18-pentazacyclohenicosane-4-carboxamide.

Molecular Properties

Compound Name(4R,7R,11S,14S,17S,20R)-14-[4-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]butyl]-7-(4-aminobutyl)-11-benzyl-17-[(2S)-butan-2-yl]-20-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-(3-methylbutanoylamino)-3-(5H-tetrazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(3-methylimidazol-4-yl)propanoyl]amino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]-6,9,13,16,19-pentaoxo-1,2-dithia-5,8,12,15,18-pentazacyclohenicosane-4-carboxamide
PubChem CID175620042
Molecular FormulaC82H119N21O17S2
Molecular Weight1735.12 g/mol
Exact Mass1733.85
IUPAC Name(4R,7R,11S,14S,17S,20R)-14-[4-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]butyl]-7-(4-aminobutyl)-11-benzyl-17-[(2S)-butan-2-yl]-20-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-(3-methylbutanoylamino)-3-(5H-tetrazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(3-methylimidazol-4-yl)propanoyl]amino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]-6,9,13,16,19-pentaoxo-1,2-dithia-5,8,12,15,18-pentazacyclohenicosane-4-carboxamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2cncn2C)NC(=O)[C@@H](NC(=O)[C@H](CC2N=NN=N2)NC(=O)CC(C)C)[C@@H](C)O)C(c2ccccc2)c2ccccc2)CSSC[C@@H](C(N)=O)NC(=O)[C@@H](CCCCN)NC(=O)C[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(C)=O)NC1=O
InChIInChI=1S/C82H119N21O17S2/c1-8-50(4)70-80(116)91-59(30-19-21-33-87-68(108)45-120-38-37-119-36-34-86-52(6)105)74(110)88-56(40-53-23-12-9-13-24-53)41-67(107)89-58(29-18-20-32-83)75(111)93-62(73(84)109)46-121-122-47-63(78(114)95-70)94-79(115)64-31-22-35-103(64)82(118)72(69(54-25-14-10-15-26-54)55-27-16-11-17-28-55)97-76(112)60(42-57-44-85-48-102(57)7)92-81(117)71(51(5)104)96-77(113)61(43-65-98-100-101-99-65)90-66(106)39-49(2)3/h9-17,23-28,44,48-51,56,58-65,69-72,104H,8,18-22,29-43,45-47,83H2,1-7H3,(H2,84,109)(H,86,105)(H,87,108)(H,88,110)(H,89,107)(H,90,106)(H,91,116)(H,92,117)(H,93,111)(H,94,115)(H,95,114)(H,96,113)(H,97,112)/t50-,51+,56-,58+,59-,60-,61-,62-,63-,64-,70-,71-,72-/m0/s1
InChIKeyMLVSLJJMBVSUDP-LSULCRISSA-N
XLogP0.75
TPSA544.57 Ų
H-Bond Donors15
H-Bond Acceptors26
Rotatable Bonds42
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001735.12
LogP ≤ 50.75
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze (4R,7R,11S,14S,17S,20R)-14-[4-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]butyl]-7-(4-aminobutyl)-11-benzyl-17-[(2S)-butan-2-yl]-20-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-(3-methylbutanoylamino)-3-(5H-tetrazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(3-methylimidazol-4-yl)propanoyl]amino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]-6,9,13,16,19-pentaoxo-1,2-dithia-5,8,12,15,18-pentazacyclohenicosane-4-carboxamide with MolForge

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Related Compounds

(4R,7R,11S,14S,17S,20R)-14-[4-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]butyl]-7-(4-aminobutyl)-11-benzyl-17-[(2S)-butan-2-yl]-20-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-(3-methylbutanoylamino)-3-(5H-tetrazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]-6,9,13,16,19-pentaoxo-1,2-dithia-5,8,12,15,18-pentazacyclohenicosane-4-carboxamide
CID 175620107
5-[4-[9-(4-aminobutyl)-26-(6-aminohexyl)-6-benzyl-12-butan-2-yl-32-(3-carbamimidamidopropyl)-15-[[1-[2-[[2-[[2-[[3-carboxy-2-(3-methylbutanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-20-[(1,6-diamino-1-oxohexan-2-yl)carbamoyl]-29-(hydroxymethyl)-2,5,8,11,14,22,25,28,31,34-decaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontan-3-yl]butylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 174168334
5-[4-[9-(4-aminobutyl)-6-benzyl-12-butan-2-yl-32-(3-carbamimidamidopropyl)-3-(2-carboxyethyl)-15-[[1-[2-[[2-[[2-[[3-carboxy-2-(3-methylbutanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-pyrrol-3-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-20-[(1,6-diamino-1-oxohexan-2-yl)carbamoyl]-29-(hydroxymethyl)-2,5,8,11,14,22,25,28,31,34-decaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontan-26-yl]butylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 167592237
(2S)-5-[4-[(3S,6S,9S,12S,15R,20R,26S,29S,32S,35S)-26-(4-aminobutyl)-6-benzyl-12-[(2S)-butan-2-yl]-32-(3-carbamimidamidopropyl)-3-(2-carboxyethyl)-15-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-3-carboxy-2-(3-methylbutanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-20-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-29-(hydroxymethyl)-2,5,8,11,14,22,25,28,31,34-decaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontan-9-yl]butylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 155884410
(4S)-5-[[(2R,3S,6R)-7-[[(2S)-1-[(2S)-2-[[(4S,7S,10S)-7-[(2S)-butan-2-yl]-4-[[(2S)-4-[[(2S)-1-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-6-[6-(hexadecanoylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-6,9-dioxo-1,5,8,14,15-pentazabicyclo[10.3.0]pentadeca-12,14-dien-10-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]-2-hydroxy-6-(1H-imidazol-5-ylmethyl)-4,7-dioxoheptan-3-yl]amino]-4-(3-methylbutanoylamino)-5-oxopentanoic acid
CID 170936688
(4S)-4-amino-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(4R,10S,13S,16S,19S,22S,25S,28S,31S,34S,37S,40S,43S,49S,52R)-40-(4-aminobutyl)-4-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-13,25-bis(2-amino-2-oxoethyl)-49-benzyl-28,37-bis[(2S)-butan-2-yl]-31-(3-carbamimidamidopropyl)-34-(carboxymethyl)-16-(hydroxymethyl)-22,43-bis(1H-imidazol-4-ylmethyl)-10-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecaoxo-19-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecazacyclotripentacont-52-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 171920853
18-[[(2S)-3-amino-1-[2-[2-[2-[2-[2-[2-[[(5S)-6-[[(2S)-4-[[(2R)-6-amino-1-[[(2R)-1-amino-3-[[(2R)-3-amino-2-[[(2S)-1-[(2S)-2-[3-(1H-imidazol-5-yl)propanoylamino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]amino]-5-[[(3S)-3-methylpentanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-18-oxooctadecanoic acid
CID 175619956
5-amino-2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[4-amino-2-[[2-[[2-[[5-amino-2-[[1-[6-amino-2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[15,76-bis(4-aminobutyl)-44-[[2-[[28-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-10-(2-amino-2-oxoethyl)-13-(3-amino-3-oxopropyl)-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-19-(hydroxymethyl)-7-(2-methylpropyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]-4-methylpentanoyl]amino]-12,56,73-tris(2-amino-2-oxoethyl)-9,67-bis(3-amino-3-oxopropyl)-36-butan-2-yl-18,47-bis(2-carboxyethyl)-24-(carboxymethyl)-27,53-bis(hydroxymethyl)-33-(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35,38,45,48,51,54,57,60,62,65,68,71,74,77-tricosaoxo-59-propan-2-yl-3,4,41,42-tetrathia-7,10,13,16,19,22,25,28,31,34,37,46,49,52,55,58,61,63,66,69,72,75,78-tricosazabicyclo[37.22.17]octaheptacontane-6-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 139600825
(2S)-2-[[(2S)-1-[(2S)-2-[[(3S,6S,9S,12S,15R,20R,23S,26S,29S)-15-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-9-(4-aminobutyl)-3,23-bis[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-26-methyl-2,5,8,11,14,22,25,28-octaoxo-17,18-dithia-1,4,7,10,13,21,24,27-octazabicyclo[27.3.0]dotriacontane-20-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 57407401
(2S,5R,10R,13S,16S,19S)-10-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-2,19-dibenzyl-3,11,14,17,20-pentaoxo-7,8-dithia-1,4,12,15,18-pentazabicyclo[16.2.2]docosane-5-carboxamide
CID 11564317
18-[[4-[2-[2-[2-[2-[2-[2-[6-[[(21R,24S,27S,30S,33S,36S,39S,42R)-21-[[2-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]-42-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-2-methylpropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-39-benzyl-24,36-bis[(2S)-butan-2-yl]-33-(2-carboxyethyl)-30-(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-4,12,16,23,26,29,32,35,38,41,47,48,49-tridecaoxo-19,44-dithia-1,5,11,15,22,25,28,31,34,37,40-undecazatricyclo[43.2.1.115,18]nonatetracontane-6-carbonyl]amino]hexylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 162662285
16-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(4R,10S,13S,16R,19S,22S,25R)-25-acetamido-16-benzyl-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-4-ylmethyl)-10-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid
CID 89367959

Frequently Asked Questions

What is the IUPAC name of (4R,7R,11S,14S,17S,20R)-14-[4-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]butyl]-7-(4-aminobutyl)-11-benzyl-17-[(2S)-butan-2-yl]-20-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-(3-methylbutanoylamino)-3-(5H-tetrazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(3-methylimidazol-4-yl)propanoyl]amino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]-6,9,13,16,19-pentaoxo-1,2-dithia-5,8,12,15,18-pentazacyclohenicosane-4-carboxamide?
The IUPAC name of (4R,7R,11S,14S,17S,20R)-14-[4-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]butyl]-7-(4-aminobutyl)-11-benzyl-17-[(2S)-butan-2-yl]-20-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-(3-methylbutanoylamino)-3-(5H-tetrazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(3-methylimidazol-4-yl)propanoyl]amino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]-6,9,13,16,19-pentaoxo-1,2-dithia-5,8,12,15,18-pentazacyclohenicosane-4-carboxamide (CID 175620042) is (4R,7R,11S,14S,17S,20R)-14-[4-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]butyl]-7-(4-aminobutyl)-11-benzyl-17-[(2S)-butan-2-yl]-20-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-(3-methylbutanoylamino)-3-(5H-tetrazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(3-methylimidazol-4-yl)propanoyl]amino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]-6,9,13,16,19-pentaoxo-1,2-dithia-5,8,12,15,18-pentazacyclohenicosane-4-carboxamide.
What is the SMILES notation for (4R,7R,11S,14S,17S,20R)-14-[4-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]butyl]-7-(4-aminobutyl)-11-benzyl-17-[(2S)-butan-2-yl]-20-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-(3-methylbutanoylamino)-3-(5H-tetrazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(3-methylimidazol-4-yl)propanoyl]amino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]-6,9,13,16,19-pentaoxo-1,2-dithia-5,8,12,15,18-pentazacyclohenicosane-4-carboxamide?
The canonical SMILES for (4R,7R,11S,14S,17S,20R)-14-[4-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]butyl]-7-(4-aminobutyl)-11-benzyl-17-[(2S)-butan-2-yl]-20-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-(3-methylbutanoylamino)-3-(5H-tetrazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(3-methylimidazol-4-yl)propanoyl]amino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]-6,9,13,16,19-pentaoxo-1,2-dithia-5,8,12,15,18-pentazacyclohenicosane-4-carboxamide is CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2cncn2C)NC(=O)[C@@H](NC(=O)[C@H](CC2N=NN=N2)NC(=O)CC(C)C)[C@@H](C)O)C(c2ccccc2)c2ccccc2)CSSC[C@@H](C(N)=O)NC(=O)[C@@H](CCCCN)NC(=O)C[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(C)=O)NC1=O.
What is the InChIKey of (4R,7R,11S,14S,17S,20R)-14-[4-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]butyl]-7-(4-aminobutyl)-11-benzyl-17-[(2S)-butan-2-yl]-20-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-(3-methylbutanoylamino)-3-(5H-tetrazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(3-methylimidazol-4-yl)propanoyl]amino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]-6,9,13,16,19-pentaoxo-1,2-dithia-5,8,12,15,18-pentazacyclohenicosane-4-carboxamide?
The InChIKey is MLVSLJJMBVSUDP-LSULCRISSA-N. The full InChI is InChI=1S/C82H119N21O17S2/c1-8-50(4)70-80(116)91-59(30-19-21-33-87-68(108)45-120-38-37-119-36-34-86-52(6)105)74(110)88-56(40-53-23-12-9-13-24-53)41-67(107)89-58(29-18-20-32-83)75(111)93-62(73(84)109)46-121-122-47-63(78(114)95-70)94-79(115)64-31-22-35-103(64)82(118)72(69(54-25-14-10-15-26-54)55-27-16-11-17-28-55)97-76(112)60(42-57-44-85-48-102(57)7)92-81(117)71(51(5)104)96-77(113)61(43-65-98-100-101-99-65)90-66(106)39-49(2)3/h9-17,23-28,44,48-51,56,58-65,69-72,104H,8,18-22,29-43,45-47,83H2,1-7H3,(H2,84,109)(H,86,105)(H,87,108)(H,88,110)(H,89,107)(H,90,106)(H,91,116)(H,92,117)(H,93,111)(H,94,115)(H,95,114)(H,96,113)(H,97,112)/t50-,51+,56-,58+,59-,60-,61-,62-,63-,64-,70-,71-,72-/m0/s1.
What are the key properties of (4R,7R,11S,14S,17S,20R)-14-[4-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]butyl]-7-(4-aminobutyl)-11-benzyl-17-[(2S)-butan-2-yl]-20-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-(3-methylbutanoylamino)-3-(5H-tetrazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(3-methylimidazol-4-yl)propanoyl]amino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]-6,9,13,16,19-pentaoxo-1,2-dithia-5,8,12,15,18-pentazacyclohenicosane-4-carboxamide?
(4R,7R,11S,14S,17S,20R)-14-[4-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]butyl]-7-(4-aminobutyl)-11-benzyl-17-[(2S)-butan-2-yl]-20-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-(3-methylbutanoylamino)-3-(5H-tetrazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(3-methylimidazol-4-yl)propanoyl]amino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]-6,9,13,16,19-pentaoxo-1,2-dithia-5,8,12,15,18-pentazacyclohenicosane-4-carboxamide has a molecular weight of 1735.12 g/mol, XLogP of 0.75, 42 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R,11S,14S,17S,20R)-14-[4-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]butyl]-7-(4-aminobutyl)-11-benzyl-17-[(2S)-butan-2-yl]-20-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-(3-methylbutanoylamino)-3-(5H-tetrazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(3-methylimidazol-4-yl)propanoyl]amino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]-6,9,13,16,19-pentaoxo-1,2-dithia-5,8,12,15,18-pentazacyclohenicosane-4-carboxamide is sourced from PubChem (CID 175620042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).