(phenylmethyl) 3-[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-azanyl-4-methyl-pentanoyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]oxytetradecanoate

Systemtic Name: (phenylmethyl) 3-[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-azanyl-4-methyl-pentanoyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]oxytetradecanoate Openeye Name: benzyl 3-[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-4-methyl-pentanoyl]amino]propanoyl]amino]-4-tert-butoxy-4-oxo-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]oxytetradecanoate CAS Name: 3-[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-4-methyl-1-oxopentyl]amino]-1-oxopropyl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutyl]amino]-4-methyl-1-oxopentyl]amino]-3-methyl-1-oxopentoxy]tetradecanoic acid (phenylmethyl) ester IUPAC Name: benzyl 3-[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]oxytetradecanoate Traditional Name: 3-[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-4-methyl-pentanoyl]amino]propanoyl]amino]-4-tert-butoxy-4-keto-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]oxymyristic acid benzyl ester Formula: C50H85N5O10 MolecularWeight: 916.2374

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCC(CC(=O)OCC1=CC=CC=C1)OC(=O)C(C(C)CC)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)C(C)NC(=O)C(CC(C)C)N

Isomeric SMILES

CCCCCCCCCCCC(CC(=O)OCC1=CC=CC=C1)OC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)N

InChI

InChI=1S/C50H85N5O10/c1-12-14-15-16-17-18-19-20-24-27-38(30-42(56)63-32-37-25-22-21-23-26-37)64-49(62)44(35(7)13-2)55-48(61)40(29-34(5)6)54-47(60)41(31-43(57)65-50(9,10)11)53-45(58)36(8)52-46(59)39(51)28-33(3)4/h21-23,25-26,33-36,38-41,44H,12-20,24,27-32,51H2,1-11H3,(H,52,59)(H,53,58)(H,54,60)(H,55,61)/t35-,36-,38?,39+,40+,41-,44-/m0/s1