3-[[[(2S)-2-[[(2S,3S)-2-[2-[[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]ethanoylamino]-3-methyl-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxidanylidene-butanoyl]amino]methyl]benzoic acid

Systemtic Name: 3-[[[(2S)-2-[[(2S,3S)-2-[2-[[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]ethanoylamino]-3-methyl-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxidanylidene-butanoyl]amino]methyl]benzoic acid Openeye Name: 3-[[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]acetyl]amino]-4-hydroxy-3-methyl-4-oxo-butanoyl]amino]-4-tert-butoxy-4-oxo-butanoyl]amino]methyl]benzoic acid CAS Name: 3-[[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxoethyl]amino]-4-hydroxy-3-methyl-1,4-dioxobutyl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutyl]amino]methyl]benzoic acid IUPAC Name: 3-[[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-hydroxy-3-methyl-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]methyl]benzoic acid Traditional Name: 3-[[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]acetyl]amino]-4-hydroxy-4-keto-3-methyl-butanoyl]amino]-4-tert-butoxy-4-keto-butanoyl]amino]methyl]benzoic acid Formula: C29H44N8O10 MolecularWeight: 664.70726

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)NC(CC(=O)OC(C)(C)C)C(=O)NCC1=CC=CC(=C1)C(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)N)C(=O)O

Isomeric SMILES

C[C@@H]([C@@H](C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)NCC1=CC=CC(=C1)C(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)N)C(=O)O

InChI

InChI=1S/C29H44N8O10/c1-15(26(43)44)22(37-20(38)14-35-23(40)18(30)9-6-10-33-28(31)32)25(42)36-19(12-21(39)47-29(2,3)4)24(41)34-13-16-7-5-8-17(11-16)27(45)46/h5,7-8,11,15,18-19,22H,6,9-10,12-14,30H2,1-4H3,(H,34,41)(H,35,40)(H,36,42)(H,37,38)(H,43,44)(H,45,46)(H4,31,32,33)/t15-,18-,19-,22-/m0/s1