Chembl427235

Structural Information

Molecular Formula

C₇₁H₁₀₈N₁₈O₁₄

SMILES

C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N)N)O

InChI

InChI=1S/C71H108N18O14/c1-38(2)30-53(65(98)80-41(7)61(94)79-37-58(92)82-50(23-17-29-77-71(75)76)63(96)84-52(60(74)93)35-46-36-78-49-21-14-13-20-48(46)49)86-64(97)51(22-15-16-28-72)83-66(99)54(31-39(3)4)87-67(100)55(32-40(5)6)88-69(102)57(33-44-18-11-10-12-19-44)89-68(101)56(34-45-24-26-47(91)27-25-45)85-62(95)42(8)81-70(103)59(73)43(9)90/h10-14,18-21,24-27,36,38-43,50-57,59,78,90-91H,15-17,22-23,28-35,37,72-73H2,1-9H3,(H2,74,93)(H,79,94)(H,80,98)(H,81,103)(H,82,92)(H,83,99)(H,84,96)(H,85,95)(H,86,97)(H,87,100)(H,88,102)(H,89,101)(H4,75,76,77)/t41-,42-,43+,50-,51-,52-,53-,54-,55-,56-,57-,59-/m0/s1

InChIKey

ONWIUHATKXRGRY-FHXNZOBSSA-N

Compound name

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide

Related CIDs

• CID 25081107
• CID 25084610