[4-[[(2S)-7-amino-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]-7-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;carbon dioxide;(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-[(3R,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-[(3R,5R)-3-(2,5-dioxopyrrol-1-yl)-5-[5-[2-(2-methoxyethoxy)ethoxy]-3-oxopentyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid;[4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]butyl]-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[3-(2-methoxyethoxy)propyl]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[3-(2-methoxyethoxy)prop-1-ynyl]phenyl]methyl 2,2-dimethylpropanoate;pentakis(sulfur trioxide)

C244H345N29O94S5 — CID 161372357

IUPAC[4-[[(2S)-7-amino-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]-7-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;carbon dioxide;(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-[(3R,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-[(3R,5R)-3-(2,5-dioxopyrrol-1-yl)-5-[5-[2-(2-methoxyethoxy)ethoxy]-3-oxopentyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid;[4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]butyl]-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[3-(2-methoxyethoxy)propyl]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[3-(2-methoxyethoxy)prop-1-ynyl]phenyl]methyl 2,2-dimethylpropanoate;pentakis(sulfur trioxide)
SMILESCCOC(C)[C@@H]1C[C@@H](N2C(=O)C=CC2=O)C(=O)N1CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)C(C)(C)C)c(CC[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1)C(C)C.CCOC(C)[C@@H]1C[C@H](N2C(=O)C=CC2=O)C(=O)N1CC(=O)NCCCCc1ccc(COC(=O)C(C)(C)C)c(OC2OCC(O)[C@H](O)[C@H]2O)c1.CCOC(C)[C@@H]1C[C@H](N2C(=O)C=CC2=O)C(=O)N1CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)C(C)(C)C)c(C#CCOCCOC)c1)C(C)C.CCOC(C)[C@@H]1C[C@H](N2C(=O)C=CC2=O)C(=O)N1CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)C(C)(C)C)c(CCCOCCOC)c1)C(C)C.CCOC(C)[C@@H]1C[C@H](N2C(=O)C=CC2=O)C(=O)N1CC(=O)N[C@H](C(=O)N[C@@H](CCCCC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1)C(C)C.COCCOCCOCCC(=O)CC[C@@H]1C[C@@H](N2C(=O)C=CC2=O)C(=O)N1CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)C(C)(C)C)c(CC[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1)C(C)C.O=C=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C48H69N5O18.C42H59N5O15.C40H59N5O11.C40H55N5O11.C38H54N6O10.C35H49N3O12.CO2.5O3S/c1-26(2)38(51-35(55)24-52-31(23-33(45(52)63)53-36(56)14-15-37(53)57)11-12-32(54)16-17-68-20-21-69-19-18-67-7)44(62)49-27(3)43(61)50-30-10-8-29(25-70-47(66)48(4,5)6)28(22-30)9-13-34-39(58)40(59)41(60)42(71-34)46(64)65;1-9-60-22(5)26-17-27(47-30(49)14-15-31(47)50)39(56)46(26)18-29(48)45-32(20(2)3)38(55)43-21(4)37(54)44-25-12-10-24(19-61-41(59)42(6,7)8)23(16-25)11-13-28-33(51)34(52)35(53)36(62-28)40(57)58;2*1-10-55-26(5)30-21-31(45-33(47)15-16-34(45)48)38(51)44(30)22-32(46)43-35(24(2)3)37(50)41-25(4)36(49)42-29-14-13-28(23-56-39(52)40(6,7)8)27(20-29)12-11-17-54-19-18-53-9;1-8-53-23(4)27-19-28(44-31(47)17-18-32(44)48)36(51)43(27)20-30(46)42-33(22(2)3)35(50)41-26(11-9-10-12-29(39)45)34(49)40-25-15-13-24(14-16-25)21-54-37(52)38(5,6)7;1-6-47-20(2)23-16-24(38-28(41)12-13-29(38)42)32(45)37(23)17-27(40)36-14-8-7-9-21-10-11-22(18-49-34(46)35(3,4)5)26(15-21)50-33-31(44)30(43)25(39)19-48-33;2-1-3;5*1-4(2)3/h8,10,14-15,22,26-27,31,33-34,38-42,58-60H,9,11-13,16-21,23-25H2,1-7H3,(H,49,62)(H,50,61)(H,51,55)(H,64,65);10,12,14-16,20-22,26-28,32-36,51-53H,9,11,13,17-19H2,1-8H3,(H,43,55)(H,44,54)(H,45,48)(H,57,58);13-16,20,24-26,30-31,35H,10-12,17-19,21-23H2,1-9H3,(H,41,50)(H,42,49)(H,43,46);13-16,20,24-26,30-31,35H,10,17-19,21-23H2,1-9H3,(H,41,50)(H,42,49)(H,43,46);13-18,22-23,26-28,33H,8-12,19-21H2,1-7H3,(H2,39,45)(H,40,49)(H,41,50)(H,42,46);10-13,15,20,23-25,30-31,33,39,43-44H,6-9,14,16-19H2,1-5H3,(H,36,40);;;;;;/t27-,31+,33+,34-,38-,39-,40+,41-,42-;21-,22?,26-,27+,28-,32-,33-,34+,35-,36-;2*25-,26?,30-,31-,35-;23?,26-,27-,28-,33-;20?,23-,24-,25?,30-,31+,33?;;;;;;/m000000....../s1
InChIKeyVQPYOLIGEVDOFM-CLYQQLCWSA-N
MW5348.89 g/mol
LogP-0.49
Rot. Bonds118

About [4-[[(2S)-7-amino-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]-7-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;carbon dioxide;(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-[(3R,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-[(3R,5R)-3-(2,5-dioxopyrrol-1-yl)-5-[5-[2-(2-methoxyethoxy)ethoxy]-3-oxopentyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid;[4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]butyl]-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[3-(2-methoxyethoxy)propyl]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[3-(2-methoxyethoxy)prop-1-ynyl]phenyl]methyl 2,2-dimethylpropanoate;pentakis(sulfur trioxide)

[4-[[(2S)-7-amino-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]-7-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;carbon dioxide;(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-[(3R,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-[(3R,5R)-3-(2,5-dioxopyrrol-1-yl)-5-[5-[2-(2-methoxyethoxy)ethoxy]-3-oxopentyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid;[4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]butyl]-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[3-(2-methoxyethoxy)propyl]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[3-(2-methoxyethoxy)prop-1-ynyl]phenyl]methyl 2,2-dimethylpropanoate;pentakis(sulfur trioxide) (PubChem CID 161372357) has the molecular formula C244H345N29O94S5 and a molecular weight of 5348.89 g/mol. Its IUPAC name is [4-[[(2S)-7-amino-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]-7-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;carbon dioxide;(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-[(3R,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-[(3R,5R)-3-(2,5-dioxopyrrol-1-yl)-5-[5-[2-(2-methoxyethoxy)ethoxy]-3-oxopentyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid;[4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]butyl]-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[3-(2-methoxyethoxy)propyl]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[3-(2-methoxyethoxy)prop-1-ynyl]phenyl]methyl 2,2-dimethylpropanoate;pentakis(sulfur trioxide).

Molecular Properties

Compound Name[4-[[(2S)-7-amino-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]-7-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;carbon dioxide;(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-[(3R,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-[(3R,5R)-3-(2,5-dioxopyrrol-1-yl)-5-[5-[2-(2-methoxyethoxy)ethoxy]-3-oxopentyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid;[4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]butyl]-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[3-(2-methoxyethoxy)propyl]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[3-(2-methoxyethoxy)prop-1-ynyl]phenyl]methyl 2,2-dimethylpropanoate;pentakis(sulfur trioxide)
PubChem CID161372357
Molecular FormulaC244H345N29O94S5
Molecular Weight5348.89 g/mol
Exact Mass5345.17
IUPAC Name[4-[[(2S)-7-amino-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]-7-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;carbon dioxide;(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-[(3R,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-[(3R,5R)-3-(2,5-dioxopyrrol-1-yl)-5-[5-[2-(2-methoxyethoxy)ethoxy]-3-oxopentyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid;[4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]butyl]-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[3-(2-methoxyethoxy)propyl]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[3-(2-methoxyethoxy)prop-1-ynyl]phenyl]methyl 2,2-dimethylpropanoate;pentakis(sulfur trioxide)
SMILESCCOC(C)[C@@H]1C[C@@H](N2C(=O)C=CC2=O)C(=O)N1CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)C(C)(C)C)c(CC[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1)C(C)C.CCOC(C)[C@@H]1C[C@H](N2C(=O)C=CC2=O)C(=O)N1CC(=O)NCCCCc1ccc(COC(=O)C(C)(C)C)c(OC2OCC(O)[C@H](O)[C@H]2O)c1.CCOC(C)[C@@H]1C[C@H](N2C(=O)C=CC2=O)C(=O)N1CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)C(C)(C)C)c(C#CCOCCOC)c1)C(C)C.CCOC(C)[C@@H]1C[C@H](N2C(=O)C=CC2=O)C(=O)N1CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)C(C)(C)C)c(CCCOCCOC)c1)C(C)C.CCOC(C)[C@@H]1C[C@H](N2C(=O)C=CC2=O)C(=O)N1CC(=O)N[C@H](C(=O)N[C@@H](CCCCC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1)C(C)C.COCCOCCOCCC(=O)CC[C@@H]1C[C@@H](N2C(=O)C=CC2=O)C(=O)N1CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)C(C)(C)C)c(CC[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1)C(C)C.O=C=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C48H69N5O18.C42H59N5O15.C40H59N5O11.C40H55N5O11.C38H54N6O10.C35H49N3O12.CO2.5O3S/c1-26(2)38(51-35(55)24-52-31(23-33(45(52)63)53-36(56)14-15-37(53)57)11-12-32(54)16-17-68-20-21-69-19-18-67-7)44(62)49-27(3)43(61)50-30-10-8-29(25-70-47(66)48(4,5)6)28(22-30)9-13-34-39(58)40(59)41(60)42(71-34)46(64)65;1-9-60-22(5)26-17-27(47-30(49)14-15-31(47)50)39(56)46(26)18-29(48)45-32(20(2)3)38(55)43-21(4)37(54)44-25-12-10-24(19-61-41(59)42(6,7)8)23(16-25)11-13-28-33(51)34(52)35(53)36(62-28)40(57)58;2*1-10-55-26(5)30-21-31(45-33(47)15-16-34(45)48)38(51)44(30)22-32(46)43-35(24(2)3)37(50)41-25(4)36(49)42-29-14-13-28(23-56-39(52)40(6,7)8)27(20-29)12-11-17-54-19-18-53-9;1-8-53-23(4)27-19-28(44-31(47)17-18-32(44)48)36(51)43(27)20-30(46)42-33(22(2)3)35(50)41-26(11-9-10-12-29(39)45)34(49)40-25-15-13-24(14-16-25)21-54-37(52)38(5,6)7;1-6-47-20(2)23-16-24(38-28(41)12-13-29(38)42)32(45)37(23)17-27(40)36-14-8-7-9-21-10-11-22(18-49-34(46)35(3,4)5)26(15-21)50-33-31(44)30(43)25(39)19-48-33;2-1-3;5*1-4(2)3/h8,10,14-15,22,26-27,31,33-34,38-42,58-60H,9,11-13,16-21,23-25H2,1-7H3,(H,49,62)(H,50,61)(H,51,55)(H,64,65);10,12,14-16,20-22,26-28,32-36,51-53H,9,11,13,17-19H2,1-8H3,(H,43,55)(H,44,54)(H,45,48)(H,57,58);13-16,20,24-26,30-31,35H,10-12,17-19,21-23H2,1-9H3,(H,41,50)(H,42,49)(H,43,46);13-16,20,24-26,30-31,35H,10,17-19,21-23H2,1-9H3,(H,41,50)(H,42,49)(H,43,46);13-18,22-23,26-28,33H,8-12,19-21H2,1-7H3,(H2,39,45)(H,40,49)(H,41,50)(H,42,46);10-13,15,20,23-25,30-31,33,39,43-44H,6-9,14,16-19H2,1-5H3,(H,36,40);;;;;;/t27-,31+,33+,34-,38-,39-,40+,41-,42-;21-,22?,26-,27+,28-,32-,33-,34+,35-,36-;2*25-,26?,30-,31-,35-;23?,26-,27-,28-,33-;20?,23-,24-,25?,30-,31+,33?;;;;;;/m000000....../s1
InChIKeyVQPYOLIGEVDOFM-CLYQQLCWSA-N
XLogP-0.49
TPSA1724.24 Ų
H-Bond Donors28
H-Bond Acceptors92
Rotatable Bonds118
Heavy Atoms372
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005348.89
LogP ≤ 5-0.49
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1092

Analyze [4-[[(2S)-7-amino-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]-7-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;carbon dioxide;(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-[(3R,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-[(3R,5R)-3-(2,5-dioxopyrrol-1-yl)-5-[5-[2-(2-methoxyethoxy)ethoxy]-3-oxopentyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid;[4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]butyl]-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[3-(2-methoxyethoxy)propyl]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[3-(2-methoxyethoxy)prop-1-ynyl]phenyl]methyl 2,2-dimethylpropanoate;pentakis(sulfur trioxide) 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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-7-amino-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]-7-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;carbon dioxide;(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-[(3R,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-[(3R,5R)-3-(2,5-dioxopyrrol-1-yl)-5-[5-[2-(2-methoxyethoxy)ethoxy]-3-oxopentyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid;[4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]butyl]-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[3-(2-methoxyethoxy)propyl]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[3-(2-methoxyethoxy)prop-1-ynyl]phenyl]methyl 2,2-dimethylpropanoate;pentakis(sulfur trioxide)?
The IUPAC name of [4-[[(2S)-7-amino-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]-7-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;carbon dioxide;(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-[(3R,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-[(3R,5R)-3-(2,5-dioxopyrrol-1-yl)-5-[5-[2-(2-methoxyethoxy)ethoxy]-3-oxopentyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid;[4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]butyl]-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[3-(2-methoxyethoxy)propyl]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[3-(2-methoxyethoxy)prop-1-ynyl]phenyl]methyl 2,2-dimethylpropanoate;pentakis(sulfur trioxide) (CID 161372357) is [4-[[(2S)-7-amino-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]-7-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;carbon dioxide;(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-[(3R,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-[(3R,5R)-3-(2,5-dioxopyrrol-1-yl)-5-[5-[2-(2-methoxyethoxy)ethoxy]-3-oxopentyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid;[4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]butyl]-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[3-(2-methoxyethoxy)propyl]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[3-(2-methoxyethoxy)prop-1-ynyl]phenyl]methyl 2,2-dimethylpropanoate;pentakis(sulfur trioxide).
What is the SMILES notation for [4-[[(2S)-7-amino-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]-7-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;carbon dioxide;(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-[(3R,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-[(3R,5R)-3-(2,5-dioxopyrrol-1-yl)-5-[5-[2-(2-methoxyethoxy)ethoxy]-3-oxopentyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid;[4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]butyl]-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[3-(2-methoxyethoxy)propyl]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[3-(2-methoxyethoxy)prop-1-ynyl]phenyl]methyl 2,2-dimethylpropanoate;pentakis(sulfur trioxide)?
The canonical SMILES for [4-[[(2S)-7-amino-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]-7-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;carbon dioxide;(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-[(3R,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-[(3R,5R)-3-(2,5-dioxopyrrol-1-yl)-5-[5-[2-(2-methoxyethoxy)ethoxy]-3-oxopentyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid;[4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]butyl]-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[3-(2-methoxyethoxy)propyl]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[3-(2-methoxyethoxy)prop-1-ynyl]phenyl]methyl 2,2-dimethylpropanoate;pentakis(sulfur trioxide) is CCOC(C)[C@@H]1C[C@@H](N2C(=O)C=CC2=O)C(=O)N1CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)C(C)(C)C)c(CC[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1)C(C)C.CCOC(C)[C@@H]1C[C@H](N2C(=O)C=CC2=O)C(=O)N1CC(=O)NCCCCc1ccc(COC(=O)C(C)(C)C)c(OC2OCC(O)[C@H](O)[C@H]2O)c1.CCOC(C)[C@@H]1C[C@H](N2C(=O)C=CC2=O)C(=O)N1CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)C(C)(C)C)c(C#CCOCCOC)c1)C(C)C.CCOC(C)[C@@H]1C[C@H](N2C(=O)C=CC2=O)C(=O)N1CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)C(C)(C)C)c(CCCOCCOC)c1)C(C)C.CCOC(C)[C@@H]1C[C@H](N2C(=O)C=CC2=O)C(=O)N1CC(=O)N[C@H](C(=O)N[C@@H](CCCCC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1)C(C)C.COCCOCCOCCC(=O)CC[C@@H]1C[C@@H](N2C(=O)C=CC2=O)C(=O)N1CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)C(C)(C)C)c(CC[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1)C(C)C.O=C=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.
What is the InChIKey of [4-[[(2S)-7-amino-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]-7-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;carbon dioxide;(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-[(3R,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-[(3R,5R)-3-(2,5-dioxopyrrol-1-yl)-5-[5-[2-(2-methoxyethoxy)ethoxy]-3-oxopentyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid;[4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]butyl]-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[3-(2-methoxyethoxy)propyl]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[3-(2-methoxyethoxy)prop-1-ynyl]phenyl]methyl 2,2-dimethylpropanoate;pentakis(sulfur trioxide)?
The InChIKey is VQPYOLIGEVDOFM-CLYQQLCWSA-N. The full InChI is InChI=1S/C48H69N5O18.C42H59N5O15.C40H59N5O11.C40H55N5O11.C38H54N6O10.C35H49N3O12.CO2.5O3S/c1-26(2)38(51-35(55)24-52-31(23-33(45(52)63)53-36(56)14-15-37(53)57)11-12-32(54)16-17-68-20-21-69-19-18-67-7)44(62)49-27(3)43(61)50-30-10-8-29(25-70-47(66)48(4,5)6)28(22-30)9-13-34-39(58)40(59)41(60)42(71-34)46(64)65;1-9-60-22(5)26-17-27(47-30(49)14-15-31(47)50)39(56)46(26)18-29(48)45-32(20(2)3)38(55)43-21(4)37(54)44-25-12-10-24(19-61-41(59)42(6,7)8)23(16-25)11-13-28-33(51)34(52)35(53)36(62-28)40(57)58;2*1-10-55-26(5)30-21-31(45-33(47)15-16-34(45)48)38(51)44(30)22-32(46)43-35(24(2)3)37(50)41-25(4)36(49)42-29-14-13-28(23-56-39(52)40(6,7)8)27(20-29)12-11-17-54-19-18-53-9;1-8-53-23(4)27-19-28(44-31(47)17-18-32(44)48)36(51)43(27)20-30(46)42-33(22(2)3)35(50)41-26(11-9-10-12-29(39)45)34(49)40-25-15-13-24(14-16-25)21-54-37(52)38(5,6)7;1-6-47-20(2)23-16-24(38-28(41)12-13-29(38)42)32(45)37(23)17-27(40)36-14-8-7-9-21-10-11-22(18-49-34(46)35(3,4)5)26(15-21)50-33-31(44)30(43)25(39)19-48-33;2-1-3;5*1-4(2)3/h8,10,14-15,22,26-27,31,33-34,38-42,58-60H,9,11-13,16-21,23-25H2,1-7H3,(H,49,62)(H,50,61)(H,51,55)(H,64,65);10,12,14-16,20-22,26-28,32-36,51-53H,9,11,13,17-19H2,1-8H3,(H,43,55)(H,44,54)(H,45,48)(H,57,58);13-16,20,24-26,30-31,35H,10-12,17-19,21-23H2,1-9H3,(H,41,50)(H,42,49)(H,43,46);13-16,20,24-26,30-31,35H,10,17-19,21-23H2,1-9H3,(H,41,50)(H,42,49)(H,43,46);13-18,22-23,26-28,33H,8-12,19-21H2,1-7H3,(H2,39,45)(H,40,49)(H,41,50)(H,42,46);10-13,15,20,23-25,30-31,33,39,43-44H,6-9,14,16-19H2,1-5H3,(H,36,40);;;;;;/t27-,31+,33+,34-,38-,39-,40+,41-,42-;21-,22?,26-,27+,28-,32-,33-,34+,35-,36-;2*25-,26?,30-,31-,35-;23?,26-,27-,28-,33-;20?,23-,24-,25?,30-,31+,33?;;;;;;/m000000....../s1.
What are the key properties of [4-[[(2S)-7-amino-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]-7-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;carbon dioxide;(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-[(3R,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-[(3R,5R)-3-(2,5-dioxopyrrol-1-yl)-5-[5-[2-(2-methoxyethoxy)ethoxy]-3-oxopentyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid;[4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]butyl]-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[3-(2-methoxyethoxy)propyl]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[3-(2-methoxyethoxy)prop-1-ynyl]phenyl]methyl 2,2-dimethylpropanoate;pentakis(sulfur trioxide)?
[4-[[(2S)-7-amino-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]-7-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;carbon dioxide;(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-[(3R,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-[(3R,5R)-3-(2,5-dioxopyrrol-1-yl)-5-[5-[2-(2-methoxyethoxy)ethoxy]-3-oxopentyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid;[4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]butyl]-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[3-(2-methoxyethoxy)propyl]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[3-(2-methoxyethoxy)prop-1-ynyl]phenyl]methyl 2,2-dimethylpropanoate;pentakis(sulfur trioxide) has a molecular weight of 5348.89 g/mol, XLogP of -0.49, 118 rotatable bonds, 28 hydrogen bond donors, and 92 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-7-amino-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]-7-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;carbon dioxide;(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-[(3R,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-[(3R,5R)-3-(2,5-dioxopyrrol-1-yl)-5-[5-[2-(2-methoxyethoxy)ethoxy]-3-oxopentyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid;[4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]butyl]-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[3-(2-methoxyethoxy)propyl]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(1-ethoxyethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[3-(2-methoxyethoxy)prop-1-ynyl]phenyl]methyl 2,2-dimethylpropanoate;pentakis(sulfur trioxide) is sourced from PubChem (CID 161372357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).