Schembl30910372

Structural Information

Molecular Formula

C₆₄H₁₂₄N₃₂O₁₂S

SMILES

C1CCCN(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCC(=O)NCC1)CCCN=C(N)N)CCCCN)CCCCN)CCCN=C(N)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

InChI

InChI=1S/C64H124N32O12S/c65-26-5-3-16-40-53(103)90-41(17-4-6-27-66)54(104)92-43(21-13-32-84-62(74)75)56(106)94-45(23-15-34-86-64(78)79)58(108)96(35-8-2-1-7-28-80-47(97)24-9-25-48(98)87-38(51(101)89-40)18-10-29-81-59(68)69)36-49(99)88-39(19-11-30-82-60(70)71)52(102)91-42(20-12-31-83-61(72)73)55(105)93-44(22-14-33-85-63(76)77)57(107)95-46(37-109)50(67)100/h38-46,109H,1-37,65-66H2,(H2,67,100)(H,80,97)(H,87,98)(H,88,99)(H,89,101)(H,90,103)(H,91,102)(H,92,104)(H,93,105)(H,94,106)(H,95,107)(H4,68,69,81)(H4,70,71,82)(H4,72,73,83)(H4,74,75,84)(H4,76,77,85)(H4,78,79,86)/t38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1

InChIKey

DSSNCAFDVIELEH-DXYQMANYSA-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-[(3S,6S,9S,12S,15S)-9,12-bis(4-aminobutyl)-3,6,15-tris[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,17,21-heptaoxo-1,4,7,10,13,16,22-heptazacyclooctacos-1-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanamide

Related CIDs

• CID 480135