(2S)-N-[2-[[(2S)-1-[[(2S)-1-azanyl-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azanylpropanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]ethanoylamino]-3-phenyl-propanoyl]amino]pentanediamide

Systemtic Name: (2S)-N-[2-[[(2S)-1-[[(2S)-1-azanyl-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azanylpropanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]ethanoylamino]-3-phenyl-propanoyl]amino]pentanediamide Openeye Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-N-[2-[[(1S)-1-[[(1S)-1-carbamoyl-4-guanidino-butyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-2-oxo-ethyl]pentanediamide CAS Name: (2S)-N-[2-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-(methylthio)-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-amino-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-hydroxy-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]pentanediamide IUPAC Name: (2S)-N-[2-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanediamide Traditional Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]prolyl]amino]-3-hydroxy-propanoyl]amino]-4-(methylthio)butanoyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-N-[2-[[(1S)-1-[[(1S)-1-carbamoyl-4-guanidino-butyl]carbamoyl]-3-(methylthio)propyl]amino]-2-keto-ethyl]glutaramide Formula: C45H73N15O12S2 MolecularWeight: 1080.28442

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CCSC)C(=O)NCC(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NC(CCSC)C(=O)NC(CCCN=C(N)N)C(=O)N)N

Isomeric SMILES

C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)N

InChI

InChI=1S/C45H73N15O12S2/c1-25(46)44(72)60-18-8-12-33(60)43(71)59-32(24-61)42(70)58-29(15-19-73-2)39(67)53-23-36(64)55-31(21-26-9-5-4-6-10-26)41(69)57-28(13-14-34(47)62)38(66)52-22-35(63)54-30(16-20-74-3)40(68)56-27(37(48)65)11-7-17-51-45(49)50/h4-6,9-10,25,27-33,61H,7-8,11-24,46H2,1-3H3,(H2,47,62)(H2,48,65)(H,52,66)(H,53,67)(H,54,63)(H,55,64)(H,56,68)(H,57,69)(H,58,70)(H,59,71)(H4,49,50,51)/t25-,27-,28-,29-,30-,31-,32-,33-/m0/s1