(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-phenyl-propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-[[(1S)-1-[[(1S)-2-carboxy-1-[[(1S)-1-[[(1S,2R)-1-carboxy-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]ethyl]carbamoyl]-2-hydroxy-ethyl]carbamoyl]butanoic acid

Molecular Formula: C54H75N11O18S


InChI: InChI=1/C54H75N11O18S/c1-27(2)43(52(80)64-44(28(3)68)54(82)83)63-49(77)37(23-42(71)72)59-50(78)39(26-67)62-46(74)34(16-17-41(69)70)57-47(75)35(18-20-84-4)58-48(76)36(22-30-24-56-33-14-9-8-13-31(30)33)60-51(79)40-15-10-19-65(40)53(81)38(61-45(73)32(55)25-66)21-29-11-6-5-7-12-29/h5-9,11-14,24,27-28,32,34-40,43-44,56,66-68H,10,15-23,25-26,55H2,1-4H3,(H,57,75)(H,58,76)(H,59,78)(H,60,79)(H,61,73)(H,62,74)(H,63,77)(H,64,80)(H,69,70)(H,71,72)(H,82,83)/t28-,32+,34+,35+,36+,37+,38+,39+,40+,43+,44+/m1/s1/f/h57-64,69,71,82H

InChIKey: InChIKey=MKFZPNIYKHRJLV-KRKHOMOWDV
SMILES: CC(C)C(C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C3CCCN3C(=O)C(CC4=CC=CC=C4)NC(=O)C(CO)N

Names:
    (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-phenyl-propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-[[(1S)-1-[[(1S)-2-carboxy-1-[[(1S)-1-[[(1S,2R)-1-carboxy-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]ethyl]carbamoyl]-2-hydroxy-ethyl]carbamoyl]butanoic acid

Registries:
    PubChem CID 129572
    PubChem ID 10242366