44s7gn2udj

Structural Information

Molecular Formula

C₇₇H₁₂₂N₂₂O₂₂S₂

SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CCS(=O)(=O)C)C(=O)N)NC(=O)CNC(=O)[C@H](CC1=CC=CS1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)NC(=O)CN5CCN(CCN(CCN(CC5)CC(=O)O)CC(=O)O)CC(=O)O

InChI

InChI=1S/C77H122N22O22S2/c1-47(2)39-55(71(114)88-50(67(81)110)24-38-123(3,120)121)87-62(102)42-85-68(111)57(41-49-15-12-37-122-49)93-72(115)56(40-48-13-5-4-6-14-48)92-70(113)51(20-22-60(79)100)89-69(112)52(21-23-61(80)101)90-73(116)58-18-10-28-99(58)76(119)54(16-7-8-25-78)91-74(117)59-19-11-27-98(59)75(118)53(17-9-26-84-77(82)83)86-63(103)43-94-29-31-95(44-64(104)105)33-35-97(46-66(108)109)36-34-96(32-30-94)45-65(106)107/h4-6,12-15,37,47,50-59H,7-11,16-36,38-46,78H2,1-3H3,(H2,79,100)(H2,80,101)(H2,81,110)(H,85,111)(H,86,103)(H,87,102)(H,88,114)(H,89,112)(H,90,116)(H,91,117)(H,92,113)(H,93,115)(H,104,105)(H,106,107)(H,108,109)(H4,82,83,84)/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-/m0/s1

InChIKey

AXBZGMMHHZKJPS-PVGXKDMPSA-N

Compound name

2-[4-[2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

Related CIDs

• CID 168429486