[(E,2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-azanyl-3-phenyl-propanoyl]-methyl-amino]-4-methyl-pentanoyl]-methyl-amino]-4-methyl-pentanoyl]-methyl-amino]-3-methyl-butanoyl]-methyl-amino]-4-methyl-1-[[(2S)-1-[methyl-[2-[methyl-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-1-(phenylmethylsulfanyl)propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-butan

Systemtic Name: [(E,2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-azanyl-3-phenyl-propanoyl]-methyl-amino]-4-methyl-pentanoyl]-methyl-amino]-4-methyl-pentanoyl]-methyl-amino]-3-methyl-butanoyl]-methyl-amino]-4-methyl-1-[[(2S)-1-[methyl-[2-[methyl-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-1-(phenylmethylsulfanyl)propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-butan Openeye Name: [(E,1R,2R)-1-[(1S)-1-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenyl-propanoyl]-methyl-amino]-4-methyl-pentanoyl]-methyl-amino]-4-methyl-pentanoyl]-methyl-amino]-3-methyl-butanoyl]-methyl-amino]-2-[[(1S)-1-[[2-[[(1S)-1-[[(1S)-1-[[(1S)-1-[[(1S)-2-benzylsulfanyl-1-methyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]-methyl-carbamoyl]-2-methyl-propyl]carbamoyl]-3-methyl-butyl]-methyl-amino]-2-oxo-ethyl]-methyl-carbamoyl]propyl]amino]-2-oxo-ethyl]-2-methyl-hex-4-enyl] acetate CAS Name: acetic acid [(E,2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-1-oxo-3-phenylpropyl]-methylamino]-4-methyl-1-oxopentyl]-methylamino]-4-methyl-1-oxopentyl]-methylamino]-3-methyl-1-oxobutyl]-methylamino]-4-methyl-1-[[(2S)-1-[methyl-[2-[methyl-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-(phenylmethylthio)propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxooct-6-en-3-yl] ester IUPAC Name: [(E,2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-benzylsulfanyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxooct-6-en-3-yl] acetate Traditional Name: acetic acid [(E,1R,2R)-1-[(1S)-1-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenyl-propanoyl]-methyl-amino]-4-methyl-pentanoyl]-methyl-amino]-4-methyl-pentanoyl]-methyl-amino]-3-methyl-butanoyl]-methyl-amino]-2-[[(1S)-1-[[2-[[(1S)-1-[[(1S)-1-[[(1S)-1-[[(1S)-2-(benzylthio)-2-keto-1-methyl-ethyl]carbamoyl]-3-methyl-butyl]-methyl-carbamoyl]-2-methyl-propyl]carbamoyl]-3-methyl-butyl]-methyl-amino]-2-keto-ethyl]-methyl-carbamoyl]propyl]amino]-2-keto-ethyl]-2-methyl-hex-4-enyl] ester Formula: C77H125N11O13S MolecularWeight: 1444.9473

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)SCC1=CC=CC=C1)NC(=O)C(C(C(C)CC=CC)OC(=O)C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC2=CC=CC=C2)N

Isomeric SMILES

CC[C@@H](C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)SCC1=CC=CC=C1)NC(=O)[C@H]([C@@H]([C@H](C)C/C=C/C)OC(=O)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC2=CC=CC=C2)N

InChI

InChI=1S/C77H125N11O13S/c1-25-27-34-52(15)67(101-54(17)89)66(88(24)76(99)65(51(13)14)87(23)74(97)62(42-49(9)10)86(22)73(96)61(41-48(7)8)85(21)71(94)57(78)43-55-35-30-28-31-36-55)70(93)80-58(26-2)72(95)82(18)44-63(90)83(19)59(39-46(3)4)69(92)81-64(50(11)12)75(98)84(20)60(40-47(5)6)68(91)79-53(16)77(100)102-45-56-37-32-29-33-38-56/h25,27-33,35-38,46-53,57-62,64-67H,26,34,39-45,78H2,1-24H3,(H,79,91)(H,80,93)(H,81,92)/b27-25+/t52-,53+,57-,58+,59+,60+,61+,62+,64+,65+,66+,67-/m1/s1