Schembl29371933

Structural Information

Molecular Formula

C₆₆H₉₀N₁₄O₂₂

SMILES

C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@@H]5CCCN5C(=O)C)O

InChI

InChI=1S/C66H90N14O22/c1-32(55(91)68-33(2)57(93)72-44(27-38-12-8-7-9-13-38)58(94)69-34(3)56(92)71-43(54(67)90)26-39-16-20-41(86)21-17-39)70-63(99)50-15-11-25-80(50)66(102)53(36(5)84)78-65(101)52(35(4)83)77-60(96)46(29-51(88)89)73-61(97)47(30-81)76-62(98)48(31-82)75-59(95)45(28-40-18-22-42(87)23-19-40)74-64(100)49-14-10-24-79(49)37(6)85/h7-9,12-13,16-23,32-36,43-50,52-53,81-84,86-87H,10-11,14-15,24-31H2,1-6H3,(H2,67,90)(H,68,91)(H,69,94)(H,70,99)(H,71,92)(H,72,93)(H,73,97)(H,74,100)(H,75,95)(H,76,98)(H,77,96)(H,78,101)(H,88,89)/t32-,33-,34-,35+,36+,43-,44-,45-,46-,47-,48-,49-,50-,52-,53-/m0/s1

InChIKey

OATHAJGBKKUPNN-RINAUOIISA-N

Compound name

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S,3R)-1-[[(2S,3R)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

Related CIDs

• CID 16134226