Spwysdytrylw

Structural Information

Molecular Formula

C₈₀H₁₀₁N₁₇O₂₁

SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](CC6=CNC7=CC=CC=C76)NC(=O)[C@@H]8CCCN8C(=O)[C@H](CO)N)O

InChI

InChI=1S/C80H101N17O21/c1-41(2)30-57(69(107)94-63(79(117)118)35-47-38-86-55-13-7-5-11-52(47)55)88-70(108)58(31-43-16-22-48(101)23-17-43)89-68(106)56(14-8-28-84-80(82)83)87-77(115)67(42(3)100)96-74(112)60(33-45-20-26-50(103)27-21-45)91-73(111)62(36-66(104)105)92-75(113)64(40-99)95-71(109)59(32-44-18-24-49(102)25-19-44)90-72(110)61(34-46-37-85-54-12-6-4-10-51(46)54)93-76(114)65-15-9-29-97(65)78(116)53(81)39-98/h4-7,10-13,16-27,37-38,41-42,53,56-65,67,85-86,98-103H,8-9,14-15,28-36,39-40,81H2,1-3H3,(H,87,115)(H,88,108)(H,89,106)(H,90,110)(H,91,111)(H,92,113)(H,93,114)(H,94,107)(H,95,109)(H,96,112)(H,104,105)(H,117,118)(H4,82,83,84)/t42-,53+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,67+/m1/s1

InChIKey

SUNPHXDHNYFTCD-VJAGZESUSA-N

Compound name

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S)-1-[[(2S,3R)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

Related CIDs

• CID 16131841