(2s)-2-[[2-[(2s,5s,8s,11s,14s)-5-(3-amino-3-oxo-propyl)-2,11,14-tris(3-guanidinopropyl)-8-methyl-3,6,9,12,15,24,30-heptaoxo-1,4,7,10,13,16,23-heptazacyclotriacont-16-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

C₆₂H₁₁₇N₃₁O₁₃S

SMILES

C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N(CCCCCCNC(=O)CCCCCC(=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/C62H117N31O13S/c1-35-49(99)87-38(17-11-28-80-59(69)70)54(104)91-42(20-14-31-83-62(75)76)56(106)93(32-8-3-2-7-25-77-45(95)21-5-4-6-22-46(96)85-36(15-9-26-78-57(65)66)51(101)90-41(50(100)84-35)23-24-44(63)94)33-47(97)86-37(16-10-27-79-58(67)68)52(102)88-39(18-12-29-81-60(71)72)53(103)89-40(19-13-30-82-61(73)74)55(105)92-43(34-107)48(64)98/h35-43,107H,2-34H2,1H3,(H2,63,94)(H2,64,98)(H,77,95)(H,84,100)(H,85,96)(H,86,97)(H,87,99)(H,88,102)(H,89,103)(H,90,101)(H,91,104)(H,92,105)(H4,65,66,78)(H4,67,68,79)(H4,69,70,80)(H4,71,72,81)(H4,73,74,82)(H4,75,76,83)/t35-,36-,37-,38-,39-,40-,41-,42-,43-/m0/s1

InChIKey

DJDHESMTLLWZIC-GMIRWQTLSA-N

Compound name

(2S)-2-[[2-[(2S,5S,8S,11S,14S)-5-(3-amino-3-oxopropyl)-2,11,14-tris[3-(diaminomethylideneamino)propyl]-8-methyl-3,6,9,12,15,24,30-heptaoxo-1,4,7,10,13,16,23-heptazacyclotriacont-16-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 49767952