(2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,22R)-22-azanyl-7-(2-methylpropyl)-6,9,12,15,18,21-hexakis(oxidanylidene)-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-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,22R)-22-azanyl-7-(2-methylpropyl)-6,9,12,15,18,21-hexakis(oxidanylidene)-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-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,22R)-22-amino-7-isobutyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]-5-guanidino-pentanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[[(4R,7S,22R)-22-amino-7-(2-methylpropyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-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,22R)-22-amino-7-(2-methylpropyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,22R)-22-amino-7-isobutyl-6,9,12,15,18,21-hexaketo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]-5-guanidino-valeric acid Formula: C35H61N13O11S2 MolecularWeight: 904.06934

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC1C(=O)NC(CSSCC(C(=O)NCC(=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)NCC(=O)N[C@H](C(=O)N1)CC(C)C)N

InChI

InChI=1S/C35H61N13O11S2/c1-17(2)9-22-32(56)48-24(16-61-60-15-20(36)30(54)43-13-27(51)41-11-25(49)40-12-26(50)42-14-28(52)45-22)33(57)47-23(10-18(3)4)31(55)44-19(5)29(53)46-21(34(58)59)7-6-8-39-35(37)38/h17-24H,6-16,36H2,1-5H3,(H,40,49)(H,41,51)(H,42,50)(H,43,54)(H,44,55)(H,45,52)(H,46,53)(H,47,57)(H,48,56)(H,58,59)(H4,37,38,39)/t19-,20-,21-,22-,23-,24-/m0/s1