2-[[2-(4-aminosulfanylanilino)-2-oxoethyl]-[2-[[5-[2-[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]ethoxy]ethoxy]-2-oxopentyl]-[2-oxo-3-(4-sulfanylphenyl)propyl]amino]ethyl]amino]acetic acid;azane;5-[5-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;carbon dioxide;3-[2-carboxy-2-[3-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-(sulfinatoamino)phenyl]sulfonylpropanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]sulfanyl-1-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-2,5-dioxopyrrolidine;tetrahydrate

C166H188F3N16O49S7- — CID 157316985

IUPAC2-[[2-(4-aminosulfanylanilino)-2-oxoethyl]-[2-[[5-[2-[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]ethoxy]ethoxy]-2-oxopentyl]-[2-oxo-3-(4-sulfanylphenyl)propyl]amino]ethyl]amino]acetic acid;azane;5-[5-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;carbon dioxide;3-[2-carboxy-2-[3-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-(sulfinatoamino)phenyl]sulfonylpropanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]sulfanyl-1-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-2,5-dioxopyrrolidine;tetrahydrate
SMILESN.NSc1ccc(NC(=O)CN(CCN(CC(=O)CCCOCCOCCNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)cc2)CC(=O)Cc2ccc(S)cc2)CC(=O)O)cc1.O.O.O.O.O=C(CCS(=O)(=O)c1c(F)c(F)c(NS(=O)[O-])c(F)c1NC1CCCCCCC1)NCCOCCOCCC(=O)NC(CSC1CC(=O)N(c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)C1=O)C(=O)O.O=C=O.O=CO[C@H](CCC(=O)O)NC(=O)N[C@@H](CCC(=O)CCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](Cc1ccccc1)C(=O)NCCCC(=S)Cc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)O
InChIInChI=1S/C64H70N4O16S.C51H54F3N5O17S3.C50H54N6O10S3.CO2.H3N.4H2O/c69-39-83-58(29-30-59(75)76)68-64(82)67-52(63(80)81)28-24-44(70)18-11-3-1-2-4-12-20-57(74)66-53(35-41-16-9-6-10-17-41)54(73)36-43(32-40-14-7-5-8-15-40)61(77)65-31-13-19-47(85)33-42-21-25-48(51(34-42)62(78)79)60-49-26-22-45(71)37-55(49)84-56-38-46(72)23-27-50(56)60;52-43-44(53)48(47(45(54)46(43)58-78(70)71)56-27-6-4-2-1-3-5-7-27)79(72,73)21-15-39(62)55-16-18-75-20-19-74-17-14-40(63)57-35(51(68)69)26-77-38-25-41(64)59(49(38)65)28-8-11-31(34(22-28)50(66)67)42-32-12-9-29(60)23-36(32)76-37-24-30(61)10-13-33(37)42;51-69-42-15-9-35(10-16-42)53-47(61)31-56(32-48(62)63)21-20-55(30-40(60)26-33-3-13-41(67)14-4-33)29-39(59)2-1-22-64-24-25-65-23-19-52-50(68)54-36-7-5-34(6-8-36)49-43-17-11-37(57)27-45(43)66-46-28-38(58)12-18-44(46)49;2-1-3;;;;;/h5-10,14-17,21-23,25-27,34,37-39,43,52-53,58,71H,1-4,11-13,18-20,24,28-33,35-36H2,(H,65,77)(H,66,74)(H,75,76)(H,78,79)(H,80,81)(H2,67,68,82);8-13,22-24,27,35,38,56,58,60H,1-7,14-21,25-26H2,(H,55,62)(H,57,63)(H,66,67)(H,68,69)(H,70,71);3-18,27-28,57,67H,1-2,19-26,29-32,51H2,(H,53,61)(H,62,63)(H2,52,54,68);;1H3;4*1H2/p-1/t43-,52+,53+,58-;;;;;;;;/m1......../s1
InChIKeyQJIDASXFJHJRDS-MBTWQSIZSA-M
MW3472.86 g/mol
LogP16.98
Rot. Bonds89

About 2-[[2-(4-aminosulfanylanilino)-2-oxoethyl]-[2-[[5-[2-[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]ethoxy]ethoxy]-2-oxopentyl]-[2-oxo-3-(4-sulfanylphenyl)propyl]amino]ethyl]amino]acetic acid;azane;5-[5-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;carbon dioxide;3-[2-carboxy-2-[3-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-(sulfinatoamino)phenyl]sulfonylpropanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]sulfanyl-1-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-2,5-dioxopyrrolidine;tetrahydrate

2-[[2-(4-aminosulfanylanilino)-2-oxoethyl]-[2-[[5-[2-[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]ethoxy]ethoxy]-2-oxopentyl]-[2-oxo-3-(4-sulfanylphenyl)propyl]amino]ethyl]amino]acetic acid;azane;5-[5-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;carbon dioxide;3-[2-carboxy-2-[3-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-(sulfinatoamino)phenyl]sulfonylpropanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]sulfanyl-1-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-2,5-dioxopyrrolidine;tetrahydrate (PubChem CID 157316985) has the molecular formula C166H188F3N16O49S7- and a molecular weight of 3472.86 g/mol. Its IUPAC name is 2-[[2-(4-aminosulfanylanilino)-2-oxoethyl]-[2-[[5-[2-[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]ethoxy]ethoxy]-2-oxopentyl]-[2-oxo-3-(4-sulfanylphenyl)propyl]amino]ethyl]amino]acetic acid;azane;5-[5-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;carbon dioxide;3-[2-carboxy-2-[3-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-(sulfinatoamino)phenyl]sulfonylpropanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]sulfanyl-1-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-2,5-dioxopyrrolidine;tetrahydrate.

Molecular Properties

Compound Name2-[[2-(4-aminosulfanylanilino)-2-oxoethyl]-[2-[[5-[2-[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]ethoxy]ethoxy]-2-oxopentyl]-[2-oxo-3-(4-sulfanylphenyl)propyl]amino]ethyl]amino]acetic acid;azane;5-[5-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;carbon dioxide;3-[2-carboxy-2-[3-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-(sulfinatoamino)phenyl]sulfonylpropanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]sulfanyl-1-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-2,5-dioxopyrrolidine;tetrahydrate
PubChem CID157316985
Molecular FormulaC166H188F3N16O49S7-
Molecular Weight3472.86 g/mol
Exact Mass3470.07
IUPAC Name2-[[2-(4-aminosulfanylanilino)-2-oxoethyl]-[2-[[5-[2-[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]ethoxy]ethoxy]-2-oxopentyl]-[2-oxo-3-(4-sulfanylphenyl)propyl]amino]ethyl]amino]acetic acid;azane;5-[5-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;carbon dioxide;3-[2-carboxy-2-[3-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-(sulfinatoamino)phenyl]sulfonylpropanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]sulfanyl-1-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-2,5-dioxopyrrolidine;tetrahydrate
SMILESN.NSc1ccc(NC(=O)CN(CCN(CC(=O)CCCOCCOCCNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)cc2)CC(=O)Cc2ccc(S)cc2)CC(=O)O)cc1.O.O.O.O.O=C(CCS(=O)(=O)c1c(F)c(F)c(NS(=O)[O-])c(F)c1NC1CCCCCCC1)NCCOCCOCCC(=O)NC(CSC1CC(=O)N(c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)C1=O)C(=O)O.O=C=O.O=CO[C@H](CCC(=O)O)NC(=O)N[C@@H](CCC(=O)CCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](Cc1ccccc1)C(=O)NCCCC(=S)Cc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)O
InChIInChI=1S/C64H70N4O16S.C51H54F3N5O17S3.C50H54N6O10S3.CO2.H3N.4H2O/c69-39-83-58(29-30-59(75)76)68-64(82)67-52(63(80)81)28-24-44(70)18-11-3-1-2-4-12-20-57(74)66-53(35-41-16-9-6-10-17-41)54(73)36-43(32-40-14-7-5-8-15-40)61(77)65-31-13-19-47(85)33-42-21-25-48(51(34-42)62(78)79)60-49-26-22-45(71)37-55(49)84-56-38-46(72)23-27-50(56)60;52-43-44(53)48(47(45(54)46(43)58-78(70)71)56-27-6-4-2-1-3-5-7-27)79(72,73)21-15-39(62)55-16-18-75-20-19-74-17-14-40(63)57-35(51(68)69)26-77-38-25-41(64)59(49(38)65)28-8-11-31(34(22-28)50(66)67)42-32-12-9-29(60)23-36(32)76-37-24-30(61)10-13-33(37)42;51-69-42-15-9-35(10-16-42)53-47(61)31-56(32-48(62)63)21-20-55(30-40(60)26-33-3-13-41(67)14-4-33)29-39(59)2-1-22-64-24-25-65-23-19-52-50(68)54-36-7-5-34(6-8-36)49-43-17-11-37(57)27-45(43)66-46-28-38(58)12-18-44(46)49;2-1-3;;;;;/h5-10,14-17,21-23,25-27,34,37-39,43,52-53,58,71H,1-4,11-13,18-20,24,28-33,35-36H2,(H,65,77)(H,66,74)(H,75,76)(H,78,79)(H,80,81)(H2,67,68,82);8-13,22-24,27,35,38,56,58,60H,1-7,14-21,25-26H2,(H,55,62)(H,57,63)(H,66,67)(H,68,69)(H,70,71);3-18,27-28,57,67H,1-2,19-26,29-32,51H2,(H,53,61)(H,62,63)(H2,52,54,68);;1H3;4*1H2/p-1/t43-,52+,53+,58-;;;;;;;;/m1......../s1
InChIKeyQJIDASXFJHJRDS-MBTWQSIZSA-M
XLogP16.98
TPSA1080.66 Ų
H-Bond Donors23
H-Bond Acceptors49
Rotatable Bonds89
Heavy Atoms241
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003472.86
LogP ≤ 516.98
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[[2-(4-aminosulfanylanilino)-2-oxoethyl]-[2-[[5-[2-[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]ethoxy]ethoxy]-2-oxopentyl]-[2-oxo-3-(4-sulfanylphenyl)propyl]amino]ethyl]amino]acetic acid;azane;5-[5-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;carbon dioxide;3-[2-carboxy-2-[3-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-(sulfinatoamino)phenyl]sulfonylpropanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]sulfanyl-1-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-2,5-dioxopyrrolidine;tetrahydrate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-14-[[(2S,5R)-5-benzyl-6-[2-[2-(2-ethoxyethoxy)ethoxy]ethylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid;5-[[(7S)-7-carboxy-7-[[3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]benzoyl]amino]-4-oxoheptyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]-N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide;5-[5-[3-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[5-[3-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 161382904
5-[3-[2-carboxy-2-[3-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-(sulfinoamino)cyclohexyl]sulfonylpropanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 176829104
(2S)-2-[[(1S)-1-carboxy-4-[[8-[[(2S)-1-[[(2S)-1-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutan-2-yl]amino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 155454091
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[4-[3-[5-[3-[2-[2-[[(4R)-4-carboxy-4-[[(1S)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-oxalo-4-oxo-6-phenylhexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoyl]benzoic acid;6-[3-[2-[2-[[(4R)-4-carboxy-4-[[(1S)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]ethoxy]ethoxy]propanoylamino]-2,5-dioxo-7-phenyl-3-(sulfanylmethyl)heptanoic acid
CID 162209349
5-[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 161167056
5-[[8-[[2-[carboxymethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]methylamino]-8-oxooctyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 139334850
[9-[2-carboxy-4-[4-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]butanethioylamino]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;5-[4-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]butanethioylamino]-2-(3-methyl-6-oxoxanthen-9-yl)benzoic acid;3-[3-[9-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-6-oxononyl]-3-methyl-2-[5-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]propane-1-sulfonate;bis(sulfur trioxide)
CID 158015806
5-[5-[3-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 161382906
(2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[[2-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-5-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-5-[2-[carboxymethyl-[2-[carboxymethyl(formyloxymethyl)amino]ethyl]amino]ethyl-(formyloxymethyl)amino]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid
CID 159986076
bis((2S,7R)-7-benzyl-8-[[9-[4-[[1-(carboxymethyl)-10-ethyl-4,7-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonyl]amino]-2-(3-carboxypropylcarbamoylamino)-5,8-dioxooctanoic acid);dodecakis(carbon dioxide);(4R,7S)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-7-[[9-[4-[[1-(carboxymethyl)-10-ethyl-4,7-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonanoyl]amino]-8-(4-fluorophenyl)-6-oxooctanoic acid;(2S)-2-[[(1S)-1-carboxy-11-[[4-[[(2R)-10-ethyl-1,4,7-trimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxoundecyl]carbamoylamino]pentanedioic acid
CID 162117720
(2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[[(9S)-9-carboxy-9-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-oxononanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylmethyl]-4-oxoheptanedioic acid
CID 158775307
5-[[3-[[1-amino-1,5,8-trioxo-8-[3-[2-[2-[3-(pent-4-ynoylamino)propoxy]ethoxy]ethoxy]propylamino]octan-4-yl]amino]-3-oxopropyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58369906

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-aminosulfanylanilino)-2-oxoethyl]-[2-[[5-[2-[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]ethoxy]ethoxy]-2-oxopentyl]-[2-oxo-3-(4-sulfanylphenyl)propyl]amino]ethyl]amino]acetic acid;azane;5-[5-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;carbon dioxide;3-[2-carboxy-2-[3-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-(sulfinatoamino)phenyl]sulfonylpropanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]sulfanyl-1-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-2,5-dioxopyrrolidine;tetrahydrate?
The IUPAC name of 2-[[2-(4-aminosulfanylanilino)-2-oxoethyl]-[2-[[5-[2-[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]ethoxy]ethoxy]-2-oxopentyl]-[2-oxo-3-(4-sulfanylphenyl)propyl]amino]ethyl]amino]acetic acid;azane;5-[5-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;carbon dioxide;3-[2-carboxy-2-[3-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-(sulfinatoamino)phenyl]sulfonylpropanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]sulfanyl-1-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-2,5-dioxopyrrolidine;tetrahydrate (CID 157316985) is 2-[[2-(4-aminosulfanylanilino)-2-oxoethyl]-[2-[[5-[2-[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]ethoxy]ethoxy]-2-oxopentyl]-[2-oxo-3-(4-sulfanylphenyl)propyl]amino]ethyl]amino]acetic acid;azane;5-[5-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;carbon dioxide;3-[2-carboxy-2-[3-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-(sulfinatoamino)phenyl]sulfonylpropanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]sulfanyl-1-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-2,5-dioxopyrrolidine;tetrahydrate.
What is the SMILES notation for 2-[[2-(4-aminosulfanylanilino)-2-oxoethyl]-[2-[[5-[2-[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]ethoxy]ethoxy]-2-oxopentyl]-[2-oxo-3-(4-sulfanylphenyl)propyl]amino]ethyl]amino]acetic acid;azane;5-[5-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;carbon dioxide;3-[2-carboxy-2-[3-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-(sulfinatoamino)phenyl]sulfonylpropanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]sulfanyl-1-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-2,5-dioxopyrrolidine;tetrahydrate?
The canonical SMILES for 2-[[2-(4-aminosulfanylanilino)-2-oxoethyl]-[2-[[5-[2-[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]ethoxy]ethoxy]-2-oxopentyl]-[2-oxo-3-(4-sulfanylphenyl)propyl]amino]ethyl]amino]acetic acid;azane;5-[5-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;carbon dioxide;3-[2-carboxy-2-[3-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-(sulfinatoamino)phenyl]sulfonylpropanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]sulfanyl-1-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-2,5-dioxopyrrolidine;tetrahydrate is N.NSc1ccc(NC(=O)CN(CCN(CC(=O)CCCOCCOCCNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)cc2)CC(=O)Cc2ccc(S)cc2)CC(=O)O)cc1.O.O.O.O.O=C(CCS(=O)(=O)c1c(F)c(F)c(NS(=O)[O-])c(F)c1NC1CCCCCCC1)NCCOCCOCCC(=O)NC(CSC1CC(=O)N(c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)C1=O)C(=O)O.O=C=O.O=CO[C@H](CCC(=O)O)NC(=O)N[C@@H](CCC(=O)CCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](Cc1ccccc1)C(=O)NCCCC(=S)Cc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)O.
What is the InChIKey of 2-[[2-(4-aminosulfanylanilino)-2-oxoethyl]-[2-[[5-[2-[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]ethoxy]ethoxy]-2-oxopentyl]-[2-oxo-3-(4-sulfanylphenyl)propyl]amino]ethyl]amino]acetic acid;azane;5-[5-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;carbon dioxide;3-[2-carboxy-2-[3-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-(sulfinatoamino)phenyl]sulfonylpropanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]sulfanyl-1-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-2,5-dioxopyrrolidine;tetrahydrate?
The InChIKey is QJIDASXFJHJRDS-MBTWQSIZSA-M. The full InChI is InChI=1S/C64H70N4O16S.C51H54F3N5O17S3.C50H54N6O10S3.CO2.H3N.4H2O/c69-39-83-58(29-30-59(75)76)68-64(82)67-52(63(80)81)28-24-44(70)18-11-3-1-2-4-12-20-57(74)66-53(35-41-16-9-6-10-17-41)54(73)36-43(32-40-14-7-5-8-15-40)61(77)65-31-13-19-47(85)33-42-21-25-48(51(34-42)62(78)79)60-49-26-22-45(71)37-55(49)84-56-38-46(72)23-27-50(56)60;52-43-44(53)48(47(45(54)46(43)58-78(70)71)56-27-6-4-2-1-3-5-7-27)79(72,73)21-15-39(62)55-16-18-75-20-19-74-17-14-40(63)57-35(51(68)69)26-77-38-25-41(64)59(49(38)65)28-8-11-31(34(22-28)50(66)67)42-32-12-9-29(60)23-36(32)76-37-24-30(61)10-13-33(37)42;51-69-42-15-9-35(10-16-42)53-47(61)31-56(32-48(62)63)21-20-55(30-40(60)26-33-3-13-41(67)14-4-33)29-39(59)2-1-22-64-24-25-65-23-19-52-50(68)54-36-7-5-34(6-8-36)49-43-17-11-37(57)27-45(43)66-46-28-38(58)12-18-44(46)49;2-1-3;;;;;/h5-10,14-17,21-23,25-27,34,37-39,43,52-53,58,71H,1-4,11-13,18-20,24,28-33,35-36H2,(H,65,77)(H,66,74)(H,75,76)(H,78,79)(H,80,81)(H2,67,68,82);8-13,22-24,27,35,38,56,58,60H,1-7,14-21,25-26H2,(H,55,62)(H,57,63)(H,66,67)(H,68,69)(H,70,71);3-18,27-28,57,67H,1-2,19-26,29-32,51H2,(H,53,61)(H,62,63)(H2,52,54,68);;1H3;4*1H2/p-1/t43-,52+,53+,58-;;;;;;;;/m1......../s1.
What are the key properties of 2-[[2-(4-aminosulfanylanilino)-2-oxoethyl]-[2-[[5-[2-[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]ethoxy]ethoxy]-2-oxopentyl]-[2-oxo-3-(4-sulfanylphenyl)propyl]amino]ethyl]amino]acetic acid;azane;5-[5-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;carbon dioxide;3-[2-carboxy-2-[3-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-(sulfinatoamino)phenyl]sulfonylpropanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]sulfanyl-1-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-2,5-dioxopyrrolidine;tetrahydrate?
2-[[2-(4-aminosulfanylanilino)-2-oxoethyl]-[2-[[5-[2-[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]ethoxy]ethoxy]-2-oxopentyl]-[2-oxo-3-(4-sulfanylphenyl)propyl]amino]ethyl]amino]acetic acid;azane;5-[5-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;carbon dioxide;3-[2-carboxy-2-[3-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-(sulfinatoamino)phenyl]sulfonylpropanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]sulfanyl-1-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-2,5-dioxopyrrolidine;tetrahydrate has a molecular weight of 3472.86 g/mol, XLogP of 16.98, 89 rotatable bonds, 23 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-aminosulfanylanilino)-2-oxoethyl]-[2-[[5-[2-[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]ethoxy]ethoxy]-2-oxopentyl]-[2-oxo-3-(4-sulfanylphenyl)propyl]amino]ethyl]amino]acetic acid;azane;5-[5-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;carbon dioxide;3-[2-carboxy-2-[3-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-(sulfinatoamino)phenyl]sulfonylpropanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]sulfanyl-1-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-2,5-dioxopyrrolidine;tetrahydrate is sourced from PubChem (CID 157316985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).