Htmha-(d-asn)-agdha-(3,4-dimegln)-(cyclic)-[(d-allo-thr1)-(d-allo-thr2)-(d-arg)-(l-leu)-(l-n-megln)-(beta-ome-tyr)-(l-hpr)]

Structural Information

Molecular Formula

C₇₁H₁₁₉N₁₉O₂₁

SMILES

C[C@@H]1[C@H](C(=O)NC(C(=O)N[C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)NC(C(=O)N2CCCC[C@H]2C(=O)O1)C(C3=CC=C(C=C3)O)OC)CCC(=O)N)C)CC(C)C)CCCN=C(N)N)[C@@H](C)O)NC(=O)C(C(C)C(C)C(=O)N)NC(=O)[C@@H]([C@@H]([C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)N)NC(=O)C(C)C(C(C)CC(C)C)O)O)O

InChI

InChI=1S/C71H119N19O21/c1-32(2)29-34(5)54(95)37(8)59(99)83-44(31-49(73)94)61(101)81-42(17-15-26-79-70(75)76)55(96)56(97)66(106)85-50(35(6)36(7)58(74)98)63(103)87-52-39(10)111-69(109)47-19-13-14-28-90(47)68(108)53(57(110-12)40-20-22-41(92)23-21-40)88-62(102)46(24-25-48(72)93)89(11)67(107)45(30-33(3)4)84-60(100)43(18-16-27-80-71(77)78)82-64(104)51(38(9)91)86-65(52)105/h20-23,32-39,42-47,50-57,91-92,95-97H,13-19,24-31H2,1-12H3,(H2,72,93)(H2,73,94)(H2,74,98)(H,81,101)(H,82,104)(H,83,99)(H,84,100)(H,85,106)(H,86,105)(H,87,103)(H,88,102)(H4,75,76,79)(H4,77,78,80)/t34?,35?,36?,37?,38-,39-,42+,43-,44-,45+,46+,47+,50?,51?,52-,53?,54?,55-,56-,57?/m1/s1

InChIKey

CTBZWDZNRDQPPS-FORWRERRSA-N

Compound name

4-[[(2R,3R,4S)-4-[[(2R)-4-amino-2-[(3-hydroxy-2,4,6-trimethylheptanoyl)amino]-4-oxobutanoyl]amino]-7-(diaminomethylideneamino)-2,3-dihydroxyheptanoyl]amino]-N'-[(6S,9S,12R,18R,19R,22S)-6-(3-amino-3-oxopropyl)-12-[3-(diaminomethylideneamino)propyl]-15-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)-methoxymethyl]-7,19-dimethyl-9-(2-methylpropyl)-2,5,8,11,14,17,21-heptaoxo-20-oxa-1,4,7,10,13,16-hexazabicyclo[20.4.0]hexacosan-18-yl]-2,3-dimethylpentanediamide

Related CIDs

• CID 71596953