[pyr1]apelin-12

Structural Information

Molecular Formula

C₆₀H₉₉N₂₁O₁₅S

SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCSC)C(=O)N3CCC[C@H]3C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]5CCC(=O)N5

InChI

InChI=1S/C60H99N21O15S/c1-33(2)27-40(76-49(86)36(12-6-21-67-59(62)63)73-55(92)44-15-9-24-80(44)56(93)38(13-7-22-68-60(64)65)74-50(87)37-17-18-46(83)71-37)51(88)78-42(31-82)53(90)77-41(28-34-29-66-32-70-34)52(89)72-35(11-4-5-20-61)48(85)69-30-47(84)79-23-8-14-43(79)54(91)75-39(19-26-97-3)57(94)81-25-10-16-45(81)58(95)96/h29,32-33,35-45,82H,4-28,30-31,61H2,1-3H3,(H,66,70)(H,69,85)(H,71,83)(H,72,89)(H,73,92)(H,74,87)(H,75,91)(H,76,86)(H,77,90)(H,78,88)(H,95,96)(H4,62,63,67)(H4,64,65,68)/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1

InChIKey

RDEHKCXWTDAMPV-SLUWFFAESA-N

Compound name

(2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid

Related CIDs

• CID 146026586