(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

C81H117N21O17S2 — CID 175620107

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-(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
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)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/C81H117N21O17S2/c1-7-49(4)69-79(115)91-58(29-18-20-32-86-67(107)44-119-37-36-118-35-33-85-51(6)104)73(109)88-55(39-52-22-11-8-12-23-52)41-66(106)89-57(28-17-19-31-82)74(110)93-61(72(83)108)45-120-121-46-62(77(113)95-69)94-78(114)63-30-21-34-102(63)81(117)71(68(53-24-13-9-14-25-53)54-26-15-10-16-27-54)97-75(111)59(40-56-43-84-47-87-56)92-80(116)70(50(5)103)96-76(112)60(42-64-98-100-101-99-64)90-65(105)38-48(2)3/h8-16,22-27,43,47-50,55,57-64,68-71,103H,7,17-21,28-42,44-46,82H2,1-6H3,(H2,83,108)(H,84,87)(H,85,104)(H,86,107)(H,88,109)(H,89,106)(H,90,105)(H,91,115)(H,92,116)(H,93,110)(H,94,114)(H,95,113)(H,96,112)(H,97,111)/t49-,50+,55-,57+,58-,59-,60-,61-,62-,63-,69-,70-,71-/m0/s1
InChIKeyUUDHXWLGVOAVPP-BUSRUAAGSA-N
MW1721.09 g/mol
LogP0.74
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-(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

(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 (PubChem CID 175620107) has the molecular formula C81H117N21O17S2 and a molecular weight of 1721.09 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-(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.

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-(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
PubChem CID175620107
Molecular FormulaC81H117N21O17S2
Molecular Weight1721.09 g/mol
Exact Mass1719.84
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-(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
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)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/C81H117N21O17S2/c1-7-49(4)69-79(115)91-58(29-18-20-32-86-67(107)44-119-37-36-118-35-33-85-51(6)104)73(109)88-55(39-52-22-11-8-12-23-52)41-66(106)89-57(28-17-19-31-82)74(110)93-61(72(83)108)45-120-121-46-62(77(113)95-69)94-78(114)63-30-21-34-102(63)81(117)71(68(53-24-13-9-14-25-53)54-26-15-10-16-27-54)97-75(111)59(40-56-43-84-47-87-56)92-80(116)70(50(5)103)96-76(112)60(42-64-98-100-101-99-64)90-65(105)38-48(2)3/h8-16,22-27,43,47-50,55,57-64,68-71,103H,7,17-21,28-42,44-46,82H2,1-6H3,(H2,83,108)(H,84,87)(H,85,104)(H,86,107)(H,88,109)(H,89,106)(H,90,105)(H,91,115)(H,92,116)(H,93,110)(H,94,114)(H,95,113)(H,96,112)(H,97,111)/t49-,50+,55-,57+,58-,59-,60-,61-,62-,63-,69-,70-,71-/m0/s1
InChIKeyUUDHXWLGVOAVPP-BUSRUAAGSA-N
XLogP0.74
TPSA555.43 Ų
H-Bond Donors16
H-Bond Acceptors25
Rotatable Bonds42
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001721.09
LogP ≤ 50.74
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1025

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-(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 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-(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
(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
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
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
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(19S,25S,28S,34S,40S)-52-[[2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-40-(4-aminobutyl)-49-benzyl-28-[(2S)-butan-2-yl]-31,43-bis(3-carbamimidamidopropyl)-34-(carboxymethyl)-16,19,22,25-tetrakis(hydroxymethyl)-10-(2-methylpropyl)-37-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecazacyclotripentacontane-4-carbonyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid
CID 163325263
(2S)-6-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(1R,6R,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42R,47R,50S,53S,56S,59S,62S,65S,68S,71S,74R,77S,80S,83S,88R)-88-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-6-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-47-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoyl]-53-(2-amino-2-oxoethyl)-62-(3-amino-3-oxopropyl)-77-[(2S)-butan-2-yl]-24,56-bis(2-carboxyethyl)-83-[(1R)-1-hydroxyethyl]-12,71,80-tris(hydroxymethyl)-33,50,65-tris[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-27-methyl-18,30,36,59,68-pentakis(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-21,39-di(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-42-carbonyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 72941489
2-[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-4-[[(2S)-1-[(2S)-2-[[2-[[2-[3-[2-[2-[3-[[4-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-imidazol-5-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-7-yl]acetic acid
CID 176591169
(2S)-2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-[bis[2-[[2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoic acid
CID 42611643
(4S)-4-[[2-[[(aS,1R,3aS,6R,6aS,9S,12S,13aR,15S,18R,21S,24S,27S,30S,33S,36S,39S,42S,45R,50R,53S,56S,59S,62S,65S,68S,71S,74S,77S,80S,88S,91S,94S,97S)-13a-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-6a,39,97-tris(2-amino-2-oxoethyl)-30,94-bis(3-amino-3-oxopropyl)-3a-benzyl-15-[(2S)-butan-2-yl]-36,68-bis(2-carboxyethyl)-9-[(1R)-1-hydroxyethyl]-12,21,80-tris(hydroxymethyl)-27,42,59-tris[(4-hydroxyphenyl)methyl]-77,91-bis(1H-imidazol-5-ylmethyl)-65-methyl-24,33,56,62,74,88-hexakis(2-methylpropyl)-2a,5a,7,8a,10,13,14a,16,19,22,25,28,31,34,37,40,43,52,55,58,61,64,67,70,73,76,79,82,85,87,90,93,96,99-tetratriacontaoxo-a,53,71-tri(propan-2-yl)-3,4,10a,11a,47,48-hexathia-1a,4a,7a,8,11,14,15a,17,20,23,26,29,32,35,38,41,44,51,54,57,60,63,66,69,72,75,78,81,84,86,89,92,95,98-tetratriacontazatricyclo[43.40.23.76,18]pentadecahectane-50-carbonyl]amino]acetyl]amino]-5-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]pyrrolidin-1-yl]-6-(2-methoxyethoxycarbonylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 71301236
(4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(7S,10S,13S)-19-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-16-(2-amino-2-oxoethyl)-7,13-bis[(1R)-1-hydroxyethyl]-10-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
CID 163325274

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-(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?
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-(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) 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-(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.
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-(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?
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-(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 is CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)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-(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?
The InChIKey is UUDHXWLGVOAVPP-BUSRUAAGSA-N. The full InChI is InChI=1S/C81H117N21O17S2/c1-7-49(4)69-79(115)91-58(29-18-20-32-86-67(107)44-119-37-36-118-35-33-85-51(6)104)73(109)88-55(39-52-22-11-8-12-23-52)41-66(106)89-57(28-17-19-31-82)74(110)93-61(72(83)108)45-120-121-46-62(77(113)95-69)94-78(114)63-30-21-34-102(63)81(117)71(68(53-24-13-9-14-25-53)54-26-15-10-16-27-54)97-75(111)59(40-56-43-84-47-87-56)92-80(116)70(50(5)103)96-76(112)60(42-64-98-100-101-99-64)90-65(105)38-48(2)3/h8-16,22-27,43,47-50,55,57-64,68-71,103H,7,17-21,28-42,44-46,82H2,1-6H3,(H2,83,108)(H,84,87)(H,85,104)(H,86,107)(H,88,109)(H,89,106)(H,90,105)(H,91,115)(H,92,116)(H,93,110)(H,94,114)(H,95,113)(H,96,112)(H,97,111)/t49-,50+,55-,57+,58-,59-,60-,61-,62-,63-,69-,70-,71-/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-(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?
(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 has a molecular weight of 1721.09 g/mol, XLogP of 0.74, 42 rotatable bonds, 16 hydrogen bond donors, and 25 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-(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 is sourced from PubChem (CID 175620107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).