(2S)-1-[(2S,5S,8S,11S,14S,16Z,20S)-20-amino-5-[(2R)-butan-2-yl]-8-(2-carbamoylethyl)-11-(carbamoylmethyl)-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,21-pentaoxo-1,4,7,10,13-pentazacyclohenicos-16-ene-14-carbonyl]-N-[(1S)-1-(carbamoylmethylcarbamoyl)-3-methyl-butyl]pyrrolidine-2-carboxamide
Molecular Formula:
C46H70N12O12
InChI: InChI=1/C46H70N12O12/c1-5-25(4)38-45(69)52-29(17-18-35(48)60)41(65)55-33(22-36(49)61)42(66)53-30(46(70)58-19-9-12-34(58)44(68)56-31(20-24(2)3)40(64)51-23-37(50)62)11-8-6-7-10-28(47)39(63)54-32(43(67)57-38)21-26-13-15-27(59)16-14-26/h6,8,13-16,24-25,28-34,38,59H,5,7,9-12,17-23,47H2,1-4H3,(H2,48,60)(H2,49,61)(H2,50,62)(H,51,64)(H,52,69)(H,53,66)(H,54,63)(H,55,65)(H,56,68)(H,57,67)/b8-6-/t25-,28+,29+,30+,31+,32+,33+,34+,38+/m1/s1/f/h51-57H,48-50H2
InChIKey: InChIKey=RGZIYHXRMSIQPS-LHLUXHHCDK
SMILES: CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CC=CCCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N
Names:
(2S)-1-[(2S,5S,8S,11S,14S,16Z,20S)-20-amino-5-[(2R)-butan-2-yl]-8-(2-carbamoylethyl)-11-(carbamoylmethyl)-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,21-pentaoxo-1,4,7,10,13-pentazacyclohenicos-16-ene-14-carbonyl]-N-[(1S)-1-(carbamoylmethylcarbamoyl)-3-methyl-butyl]pyrrolidine-2-carboxamide
Registries:
PubChem CID 11549789
PubChem ID 16651843
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