86044-76-0

Structural Information

Molecular Formula

C₇₁H₉₄ClN₁₉O₁₃

SMILES

C[C@H](C(=O)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@@H](CC7=CC=C(C=C7)Cl)N

InChI

InChI=1S/C71H94ClN19O13/c1-38(2)30-54(63(98)85-53(17-10-28-79-71(76)77)69(104)91-29-11-18-59(91)68(103)82-39(3)60(95)90-66(101)56(83-40(4)93)33-43-35-80-50-14-7-5-12-47(43)50)87-62(97)52(16-9-27-78-70(74)75)84-64(99)55(32-42-21-25-46(94)26-22-42)88-67(102)58(37-92)89-65(100)57(34-44-36-81-51-15-8-6-13-48(44)51)86-61(96)49(73)31-41-19-23-45(72)24-20-41/h5-8,12-15,19-26,35-36,38-39,49,52-59,80-81,92,94H,9-11,16-18,27-34,37,73H2,1-4H3,(H,82,103)(H,83,93)(H,84,99)(H,85,98)(H,86,96)(H,87,97)(H,88,102)(H,89,100)(H4,74,75,78)(H4,76,77,79)(H,90,95,101)/t39-,49-,52-,53+,54+,55+,56-,57-,58+,59+/m1/s1

InChIKey

RXEFQWSRPHNLBJ-JHOBKTHQSA-N

Compound name

(2S)-N-[(2R)-1-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxamide

Related CIDs

• CID 16131286