Rnl-9

Structural Information

Molecular Formula

C₆₄H₈₈N₁₆O₁₄S

SMILES

CCC(C)[C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC5=CC=CC=C5)N

InChI

InChI=1S/C64H88N16O14S/c1-5-34(2)54(80-60(90)45(21-13-14-26-65)75-58(88)46(22-24-51(67)81)76-59(89)47(23-25-53(83)84)74-57(87)42(66)27-37-15-7-6-8-16-37)64(94)71-32-52(82)72-36(4)56(86)77-48(28-38-30-69-43-19-11-9-17-40(38)43)61(91)78-49(29-39-31-70-44-20-12-10-18-41(39)44)62(92)79-50(33-95)63(93)73-35(3)55(68)85/h6-12,15-20,30-31,34-36,42,45-50,54,69-70,95H,5,13-14,21-29,32-33,65-66H2,1-4H3,(H2,67,81)(H2,68,85)(H,71,94)(H,72,82)(H,73,93)(H,74,87)(H,75,88)(H,76,89)(H,77,86)(H,78,91)(H,79,92)(H,80,90)(H,83,84)/t34?,35-,36-,42-,45-,46-,47-,48-,49-,50-,54-/m0/s1

InChIKey

LNAAYJXFVZBSCC-DWCIOULWSA-N

Compound name

(4S)-5-[[(2S)-5-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoic acid

Related CIDs

• CID 16186553
• CID 16186554