methyl (2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2R)-2-azanyl-3-phenyl-propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]ethanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoate

Systemtic Name: methyl (2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2R)-2-azanyl-3-phenyl-propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]ethanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoate Openeye Name: methyl (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-phenyl-propanoyl]amino]-5-oxo-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoate CAS Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-amino-1-oxo-3-phenylpropyl]amino]-1,5-dioxopentyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-4-methylpentanoic acid methyl ester IUPAC Name: methyl (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoate Traditional Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-phenyl-propanoyl]amino]-5-keto-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-valeric acid methyl ester Formula: C48H66N12O10 MolecularWeight: 971.11204

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)OC)NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCC(=O)N)NC(=O)C(CC4=CC=CC=C4)N

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)C(=O)OC)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](CC4=CC=CC=C4)N

InChI

InChI=1S/C48H66N12O10/c1-26(2)18-38(48(69)70-6)59-46(67)37(21-31-23-51-25-54-31)56-40(62)24-53-47(68)41(27(3)4)60-42(63)28(5)55-45(66)36(20-30-22-52-34-15-11-10-14-32(30)34)58-44(65)35(16-17-39(50)61)57-43(64)33(49)19-29-12-8-7-9-13-29/h7-15,22-23,25-28,33,35-38,41,52H,16-21,24,49H2,1-6H3,(H2,50,61)(H,51,54)(H,53,68)(H,55,66)(H,56,62)(H,57,64)(H,58,65)(H,59,67)(H,60,63)/t28-,33+,35-,36-,37-,38-,41-/m0/s1