A68828

Structural Information

Molecular Formula

C₆₈H₁₁₆N₂₆O₁₅S₂

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCCN=C(N)N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)C=NC(=O)[C@H](CC2CCCCC2)N

InChI

InChI=1S/C68H116N26O15S2/c1-5-36(3)52(63(108)88-45(30-39-19-11-8-12-20-39)59(104)86-43(23-15-27-81-67(75)76)56(101)91-48(35-111)62(107)94-61(106)47(34-110)90-55(100)40(69)21-13-25-79-65(71)72)93-58(103)44(24-16-28-82-68(77)78)87-60(105)46(31-51(97)98)89-64(109)53(37(4)6-2)92-57(102)42(22-14-26-80-66(73)74)85-50(96)33-83-49(95)32-84-54(99)41(70)29-38-17-9-7-10-18-38/h8,11-12,19-20,32,36-38,40-48,52-53,110-111H,5-7,9-10,13-18,21-31,33-35,69-70H2,1-4H3,(H,83,95)(H,85,96)(H,86,104)(H,87,105)(H,88,108)(H,89,109)(H,90,100)(H,91,101)(H,92,102)(H,93,103)(H,97,98)(H4,71,72,79)(H4,73,74,80)(H4,75,76,81)(H4,77,78,82)(H,94,106,107)/t36-,37-,40-,41-,42-,43-,44-,45-,46-,47-,48-,52-,53-/m0/s1

InChIKey

HCJNLCHEKMAIHX-WXWPIKAFSA-N

Compound name

(3S)-3-[[(2S,3S)-2-[[(2S)-2-[[2-[[2-[(2S)-2-amino-3-cyclohexylpropanoyl]iminoacetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

Related CIDs

• CID 25079032