(2s)-n-[(1s)-1-[[(1s)-1-[[(1r)-2-amino-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-guanidino-butyl]-2-[[2-[(2s,5s,8s,11s,14s)-5,8-bis(4-aminobutyl)-2,11,14-tris(3-guanidinopropyl)-3,6,9,12,15,21,24-heptaoxo-1,4,7,10,13,16,20-heptazacyclotetracos-16-yl]acetyl]amino]-5-guanidino-pentanamide

Structural Information

Molecular Formula

C₆₀H₁₁₆N₃₂O₁₂S

SMILES

C1CNC(=O)CCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N(C1)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)CCCCN)CCCCN)CCCN=C(N)N

InChI

InChI=1S/C60H116N32O12S/c61-22-3-1-12-36-49(99)86-37(13-2-4-23-62)50(100)88-39(17-8-27-80-58(70)71)52(102)90-41(19-10-29-82-60(74)75)54(104)92(31-11-30-76-43(93)20-21-44(94)83-34(47(97)85-36)14-5-24-77-55(64)65)32-45(95)84-35(15-6-25-78-56(66)67)48(98)87-38(16-7-26-79-57(68)69)51(101)89-40(18-9-28-81-59(72)73)53(103)91-42(33-105)46(63)96/h34-42,105H,1-33,61-62H2,(H2,63,96)(H,76,93)(H,83,94)(H,84,95)(H,85,97)(H,86,99)(H,87,98)(H,88,100)(H,89,101)(H,90,102)(H,91,103)(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

FMONHTUGQPDNRA-UTALAWHWSA-N

Compound name

(2S)-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]-2-[[2-[(2S,5S,8S,11S,14S)-5,8-bis(4-aminobutyl)-2,11,14-tris[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,21,24-heptaoxo-1,4,7,10,13,16,20-heptazacyclotetracos-16-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanamide

Related CIDs

• CID 480136