About [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-6-[3-[2-[2-[2-[2-[5-[[1-[[31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylhexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-6-[3-[2-[2-[2-[5-[[1-[[31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylhexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;[(4S,5S,6R)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]butanoate
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-6-[3-[2-[2-[2-[2-[5-[[1-[[31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylhexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-6-[3-[2-[2-[2-[5-[[1-[[31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylhexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;[(4S,5S,6R)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]butanoate (PubChem CID 161309561) has the molecular formula C278H451N27O104
and a molecular weight of 5835.75 g/mol. Its IUPAC name is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-6-[3-[2-[2-[2-[2-[5-[[1-[[31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylhexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-6-[3-[2-[2-[2-[5-[[1-[[31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylhexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;[(4S,5S,6R)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]butanoate.
Frequently Asked Questions
What is the IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-6-[3-[2-[2-[2-[2-[5-[[1-[[31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylhexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-6-[3-[2-[2-[2-[5-[[1-[[31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylhexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;[(4S,5S,6R)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]butanoate?
The IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-6-[3-[2-[2-[2-[2-[5-[[1-[[31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylhexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-6-[3-[2-[2-[2-[5-[[1-[[31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylhexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;[(4S,5S,6R)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]butanoate (CID 161309561) is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-6-[3-[2-[2-[2-[2-[5-[[1-[[31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylhexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-6-[3-[2-[2-[2-[5-[[1-[[31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylhexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;[(4S,5S,6R)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]butanoate.
What is the SMILES notation for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-6-[3-[2-[2-[2-[2-[5-[[1-[[31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylhexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-6-[3-[2-[2-[2-[5-[[1-[[31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylhexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;[(4S,5S,6R)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]butanoate?
The canonical SMILES for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-6-[3-[2-[2-[2-[2-[5-[[1-[[31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylhexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-6-[3-[2-[2-[2-[5-[[1-[[31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylhexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;[(4S,5S,6R)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]butanoate is CCC(=O)CCOCCOCCOCCOCCCC(=O)OC[C@@H]1[C@@H]2CCc3nnn(C)c3CC[C@@H]21.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](C)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)C(CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)[C@H](C)CCCCNC(=O)CCOCCOCCOCCOCCCC(=O)COC2CCCCCc3c2nnn3CC2OC3OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC2C(O)C3O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(C)C)cc1)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](C)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)C(CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)[C@H](C)CCCCNC(=O)CCOCCOCCOCCOCCOCCCC(=O)COC2CCCCCc3c2nnn3CC2OC3OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC2C(O)C3O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(C)C)cc1)C(C)C.
What is the InChIKey of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-6-[3-[2-[2-[2-[2-[5-[[1-[[31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylhexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-6-[3-[2-[2-[2-[5-[[1-[[31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylhexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;[(4S,5S,6R)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]butanoate?
The InChIKey is VIRYHBCLDLKBAX-CXAMTZRQSA-N. The full InChI is InChI=1S/C127H206N12O49.C125H202N12O48.C26H43N3O7/c1-16-68(8)96(84(169-15)56-92(149)138-43-26-34-79(138)70(10)71(11)117(164)131-72(12)97(150)74-29-19-17-20-30-74)136(13)119(166)78(65(2)3)55-82(147)95(67(6)7)137(14)127(168)176-63-73-36-38-76(39-37-73)132-118(165)75(31-25-42-130-126(128)167)54-81(146)93(66(4)5)133-116(163)69(9)28-23-24-41-129-91(148)40-45-171-47-49-173-51-53-174-52-50-172-48-46-170-44-27-32-77(145)64-175-83-35-22-18-21-33-80-94(83)134-135-139(80)57-85-110-98(151)104(157)120(177-85)184-111-86(58-140)179-122(106(159)100(111)153)186-113-88(60-142)181-124(108(161)102(113)155)188-115-90(62-144)182-125(109(162)103(115)156)187-114-89(61-143)180-123(107(160)101(114)154)185-112-87(59-141)178-121(183-110)105(158)99(112)152;1-16-66(8)94(82(167-15)54-90(147)136-43-26-34-77(136)68(10)69(11)115(162)129-70(12)95(148)72-29-19-17-20-30-72)134(13)117(164)76(63(2)3)53-80(145)93(65(6)7)135(14)125(166)173-61-71-36-38-74(39-37-71)130-116(163)73(31-25-42-128-124(126)165)52-79(144)91(64(4)5)131-114(161)67(9)28-23-24-41-127-89(146)40-45-169-47-49-171-51-50-170-48-46-168-44-27-32-75(143)62-172-81-35-22-18-21-33-78-92(81)132-133-137(78)55-83-108-96(149)102(155)118(174-83)181-109-84(56-138)176-120(104(157)98(109)151)183-111-86(58-140)178-122(106(159)100(111)153)185-113-88(60-142)179-123(107(160)101(113)154)184-112-87(59-141)177-121(105(158)99(112)152)182-110-85(57-139)175-119(180-108)103(156)97(110)150;1-3-20(30)10-12-33-14-16-35-18-17-34-15-13-32-11-4-5-26(31)36-19-23-21-6-8-24-25(9-7-22(21)23)29(2)28-27-24/h17,19-20,29-30,36-39,65-72,75,78-79,83-90,93,95-115,120-125,140-144,150-162H,16,18,21-28,31-35,40-64H2,1-15H3,(H,129,148)(H,131,164)(H,132,165)(H,133,163)(H3,128,130,167);17,19-20,29-30,36-39,63-70,73,76-77,81-88,91,93-113,118-123,138-142,148-160H,16,18,21-28,31-35,40-62H2,1-15H3,(H,127,146)(H,129,162)(H,130,163)(H,131,161)(H3,126,128,165);21-23H,3-19H2,1-2H3/t68-,69+,70+,71+,72+,75+,78?,79-,83?,84+,85?,86?,87?,88?,89?,90?,93-,95-,96-,97+,98?,99?,100?,101?,102?,103?,104?,105?,106?,107?,108?,109?,110?,111?,112?,113?,114?,115?,120?,121?,122?,123?,124?,125?;66-,67+,68+,69+,70+,73+,76?,77-,81?,82+,83?,84?,85?,86?,87?,88?,91-,93-,94-,95+,96?,97?,98?,99?,100?,101?,102?,103?,104?,105?,106?,107?,108?,109?,110?,111?,112?,113?,118?,119?,120?,121?,122?,123?;21-,22+,23-/m001/s1.
What are the key properties of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-6-[3-[2-[2-[2-[2-[5-[[1-[[31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylhexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-6-[3-[2-[2-[2-[5-[[1-[[31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylhexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;[(4S,5S,6R)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]butanoate?
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-6-[3-[2-[2-[2-[2-[5-[[1-[[31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylhexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-6-[3-[2-[2-[2-[5-[[1-[[31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylhexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;[(4S,5S,6R)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]butanoate has a molecular weight of 5835.75 g/mol, XLogP of -2.56, 152 rotatable bonds, 48 hydrogen bond donors, and 113 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-6-[3-[2-[2-[2-[2-[5-[[1-[[31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylhexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-6-[3-[2-[2-[2-[5-[[1-[[31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylhexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;[(4S,5S,6R)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]butanoate is sourced from PubChem (CID 161309561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).