2-[(3R,6R,9S,12S,15S)-6-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-thiophen-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid
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![2-[(3R,6R,9S,12S,15S)-6-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-thiophen-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220812/01137349b82b41a1a39e10b8b1415038.png "2-[(3R,6R,9S,12S,15S)-6-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-thiophen-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid")
2-[(3R,6R,9S,12S,15S)-6-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-thiophen-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid
structure -
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CAS No:
136554-29-5
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Formula:
C32H38N6O7S
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Chemical Name:
2-[(3R,6R,9S,12S,15S)-6-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-thiophen-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid
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Synonyms:
BQ 518;BQ-518;cyclo(Trp-Asp-Pro-Thg-Leu);cyclo(tryptophyl-aspartyl-prolyl-thianylglycyl-leucyl);BQ 518;CHEBI:2967;CHEMBL2074702;BQ-518;BQ518;BDBM50390984;136554-29-5;2-[(3R,6R,9S,12S,15S)-6-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-thiophen-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid;C11589;Q27105901
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CAS No:
2-[(3R,6R,9S,12S,15S)-6-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-thiophen-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid Basic Attributes
650.7 g/mol
650.25226875 g/mol
Computed Properties
Molecular Weight:650.7
XLogP3:2.2
Hydrogen Bond Donor Count:6
Hydrogen Bond Acceptor Count:8
Rotatable Bond Count:7
Exact Mass:650.25226875
Monoisotopic Mass:650.25226875
Topological Polar Surface Area:218
Heavy Atom Count:46
Complexity:1190
Defined Atom Stereocenter Count:5
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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