(2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,19R)-19-azanyl-7-(2-methylpropyl)-6,9,12,15,18-pentakis(oxidanylidene)-1,2-dithia-5,8,11,14,17-pentazacycloicos-4-yl]carbonylamino]-4-methyl-pentanoyl]amino]propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,19R)-19-azanyl-7-(2-methylpropyl)-6,9,12,15,18-pentakis(oxidanylidene)-1,2-dithia-5,8,11,14,17-pentazacycloicos-4-yl]carbonylamino]-4-methyl-pentanoyl]amino]propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,19R)-19-amino-7-isobutyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]-5-guanidino-pentanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[[(4R,7S,19R)-19-amino-7-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloeicos-4-yl]-oxomethyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxopropyl]amino]-5-(diaminomethylideneamino)pentanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,19R)-19-amino-7-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,19R)-19-amino-7-isobutyl-6,9,12,15,18-pentaketo-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carbonyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]-5-guanidino-valeric acid Formula: C33H58N12O10S2 MolecularWeight: 847.01802

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC1C(=O)NC(CSSCC(C(=O)NCC(=O)NCC(=O)NCC(=O)N1)N)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)O

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CSSC[C@@H](C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N1)CC(C)C)N

InChI

InChI=1S/C33H58N12O10S2/c1-16(2)9-21-30(52)45-23(15-57-56-14-19(34)28(50)40-12-25(47)38-11-24(46)39-13-26(48)42-21)31(53)44-22(10-17(3)4)29(51)41-18(5)27(49)43-20(32(54)55)7-6-8-37-33(35)36/h16-23H,6-15,34H2,1-5H3,(H,38,47)(H,39,46)(H,40,50)(H,41,51)(H,42,48)(H,43,49)(H,44,53)(H,45,52)(H,54,55)(H4,35,36,37)/t18-,19-,20-,21-,22-,23-/m0/s1