(leu13)motilin-hse

Structural Information

Molecular Formula

C₁₂₅H₁₉₇N₃₅O₃₇

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCO)C(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)C)NC(=O)[C@H](CC4=CC=CC=C4)N

InChI

InChI=1S/C125H197N35O37/c1-10-67(8)101(158-119(192)90-32-23-54-160(90)122(195)100(66(6)7)157-103(176)73(128)58-69-24-13-11-14-25-69)120(193)156-88(59-70-26-15-12-16-27-70)118(191)159-102(68(9)162)121(194)155-87(60-71-33-35-72(163)36-34-71)105(178)140-63-96(169)142-79(40-46-97(170)171)110(183)153-86(57-65(4)5)116(189)149-80(38-44-92(130)165)111(184)145-76(30-21-52-137-124(133)134)107(180)152-85(56-64(2)3)115(188)150-81(39-45-93(131)166)112(185)148-83(42-48-99(174)175)113(186)144-75(29-18-20-51-127)106(179)147-82(41-47-98(172)173)114(187)146-77(31-22-53-138-125(135)136)108(181)154-89(61-94(132)167)117(190)143-74(28-17-19-50-126)104(177)139-62-95(168)141-78(37-43-91(129)164)109(182)151-84(49-55-161)123(196)197/h11-16,24-27,33-36,64-68,73-90,100-102,161-163H,10,17-23,28-32,37-63,126-128H2,1-9H3,(H2,129,164)(H2,130,165)(H2,131,166)(H2,132,167)(H,139,177)(H,140,178)(H,141,168)(H,142,169)(H,143,190)(H,144,186)(H,145,184)(H,146,187)(H,147,179)(H,148,185)(H,149,189)(H,150,188)(H,151,182)(H,152,180)(H,153,183)(H,154,181)(H,155,194)(H,156,193)(H,157,176)(H,158,192)(H,159,191)(H,170,171)(H,172,173)(H,174,175)(H,196,197)(H4,133,134,137)(H4,135,136,138)/t67-,68+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,100-,101-,102-/m0/s1

InChIKey

MQCKZUPRTHWQQQ-IOQNLEIOSA-N

Compound name

(4S)-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[2-[[(2S)-5-amino-1-[[(1S)-1-carboxy-3-hydroxypropyl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid

Related CIDs

• CID 16142378