Schembl2881677

Structural Information

Molecular Formula

C₇₈H₁₂₅N₂₃O₂₃S₂

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)N

InChI

InChI=1S/C78H125N23O23S2/c1-9-41(8)62(101-68(115)47(18-14-28-86-78(83)84)91-63(110)45(79)29-38(2)3)75(122)100-61(40(6)7)74(121)94-49(23-25-56(80)105)67(114)98-55(37-126)72(119)92-46(17-13-27-85-77(81)82)66(113)96-53(35-103)71(118)99-60(39(4)5)73(120)93-48(24-26-59(108)109)64(111)87-33-58(107)90-52(34-102)70(117)97-54(36-125)65(112)88-32-57(106)89-50(30-42-15-11-10-12-16-42)69(116)95-51(76(123)124)31-43-19-21-44(104)22-20-43/h10-12,15-16,19-22,38-41,45-55,60-62,102-104,125-126H,9,13-14,17-18,23-37,79H2,1-8H3,(H2,80,105)(H,87,111)(H,88,112)(H,89,106)(H,90,107)(H,91,110)(H,92,119)(H,93,120)(H,94,121)(H,95,116)(H,96,113)(H,97,117)(H,98,114)(H,99,118)(H,100,122)(H,101,115)(H,108,109)(H,123,124)(H4,81,82,85)(H4,83,84,86)/t41-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,60-,61-,62-/m0/s1

InChIKey

GNOVCDMBTHSXBH-BPXGDYAESA-N

Compound name

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-[[2-[[(2S)-1-[[(2R)-1-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

Related CIDs

• CID 16131447