(2s)-2-[[2-[(3s,6s,9s,12s,15s)-12-(3-amino-3-oxo-propyl)-3,6,15-tris(3-guanidinopropyl)-9-methyl-2,5,8,11,14,17,22-heptaoxo-1,4,7,10,13,16,23-heptazacyclononacos-1-yl]acetyl]amino]-n-[(1s)-1-[[(1s)-1-[[(1r)-2-amino-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-guanidino-butyl]-5-guanidino-pentanamide

Structural Information

Molecular Formula

C₆₁H₁₁₅N₃₁O₁₃S

SMILES

C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N(CCCCCCNC(=O)CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCC(=O)N)CCCN=C(N)N)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)N)CCCN=C(N)N)CCCN=C(N)N

InChI

InChI=1S/C61H115N31O13S/c1-34-48(98)86-37(16-10-27-79-58(68)69)53(103)90-41(19-13-30-82-61(74)75)55(105)92(31-7-3-2-6-24-76-44(94)20-4-5-21-45(95)84-35(14-8-25-77-56(64)65)50(100)89-40(49(99)83-34)22-23-43(62)93)32-46(96)85-36(15-9-26-78-57(66)67)51(101)87-38(17-11-28-80-59(70)71)52(102)88-39(18-12-29-81-60(72)73)54(104)91-42(33-106)47(63)97/h34-42,106H,2-33H2,1H3,(H2,62,93)(H2,63,97)(H,76,94)(H,83,99)(H,84,95)(H,85,96)(H,86,98)(H,87,101)(H,88,102)(H,89,100)(H,90,103)(H,91,104)(H4,64,65,77)(H4,66,67,78)(H4,68,69,79)(H4,70,71,80)(H4,72,73,81)(H4,74,75,82)/t34-,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1

InChIKey

DXBHVGKWIDWGCY-UTALAWHWSA-N

Compound name

(2S)-2-[[2-[(3S,6S,9S,12S,15S)-12-(3-amino-3-oxopropyl)-3,6,15-tris[3-(diaminomethylideneamino)propyl]-9-methyl-2,5,8,11,14,17,22-heptaoxo-1,4,7,10,13,16,23-heptazacyclononacos-1-yl]acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide

Related CIDs

• CID 49767951