(phenylmethyl) (2R)-2-[[(2S)-2-[2-[(4S,5S,6R)-5-acetamido-2-[3-[(1-nitroacridin-9-yl)amino]propanoyloxymethyl]-3-oxidanyl-6-phenylmethoxy-oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-azanyl-5-oxidanylidene-pentanoate

Systemtic Name: (phenylmethyl) (2R)-2-[[(2S)-2-[2-[(4S,5S,6R)-5-acetamido-2-[3-[(1-nitroacridin-9-yl)amino]propanoyloxymethyl]-3-oxidanyl-6-phenylmethoxy-oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-azanyl-5-oxidanylidene-pentanoate Openeye Name: benzyl (2R)-2-[[(2S)-2-[2-[(2R,3S,4S)-3-acetamido-2-benzyloxy-5-hydroxy-6-[3-[(1-nitroacridin-9-yl)amino]propanoyloxymethyl]tetrahydropyran-4-yl]oxypropanoylamino]propanoyl]amino]-5-amino-5-oxo-pentanoate CAS Name: (2R)-2-[[(2S)-2-[[2-[[(4S,5S,6R)-5-acetamido-3-hydroxy-2-[[3-[(1-nitro-9-acridinyl)amino]-1-oxopropoxy]methyl]-6-phenylmethoxy-4-oxanyl]oxy]-1-oxopropyl]amino]-1-oxopropyl]amino]-5-amino-5-oxopentanoic acid (phenylmethyl) ester IUPAC Name: benzyl (2R)-2-[[(2S)-2-[2-[(4S,5S,6R)-5-acetamido-3-hydroxy-2-[3-[(1-nitroacridin-9-yl)amino]propanoyloxymethyl]-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-amino-5-oxopentanoate Traditional Name: (2R)-2-[[(2S)-2-[2-[(2R,3S,4S)-3-acetamido-2-benzoxy-5-hydroxy-6-[3-[(1-nitroacridin-9-yl)amino]propanoyloxymethyl]tetrahydropyran-4-yl]oxypropanoylamino]propanoyl]amino]-5-amino-5-keto-valeric acid benzyl ester Formula: C49H55N7O14 MolecularWeight: 965.9995

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC(CCC(=O)N)C(=O)OCC1=CC=CC=C1)NC(=O)C(C)OC2C(C(OC(C2O)COC(=O)CCNC3=C4C(=NC5=CC=CC=C53)C=CC=C4[N+](=O)[O-])OCC6=CC=CC=C6)NC(=O)C

Isomeric SMILES

C[C@@H](C(=O)N[C@H](CCC(=O)N)C(=O)OCC1=CC=CC=C1)NC(=O)C(C)O[C@H]2[C@@H]([C@@H](OC(C2O)COC(=O)CCNC3=C4C(=NC5=CC=CC=C53)C=CC=C4[N+](=O)[O-])OCC6=CC=CC=C6)NC(=O)C

InChI

InChI=1S/C49H55N7O14/c1-28(46(61)55-36(21-22-39(50)58)48(63)67-25-31-13-6-4-7-14-31)52-47(62)29(2)69-45-43(53-30(3)57)49(68-26-32-15-8-5-9-16-32)70-38(44(45)60)27-66-40(59)23-24-51-42-33-17-10-11-18-34(33)54-35-19-12-20-37(41(35)42)56(64)65/h4-20,28-29,36,38,43-45,49,60H,21-27H2,1-3H3,(H2,50,58)(H,51,54)(H,52,62)(H,53,57)(H,55,61)/t28-,29?,36+,38?,43-,44?,45-,49+/m0/s1