5-[4-[2-[[2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]ethanoyl-propyl-amino]butanethioylamino]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid

Systemtic Name: 5-[4-[2-[[2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]ethanoyl-propyl-amino]butanethioylamino]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid Openeye Name: 5-[4-[[2-[(2-amino-5-guanidino-pentanoyl)amino]acetyl]-propyl-amino]butanethioylamino]-2-(3-hydroxy-6-oxo-xanthen-9-yl)benzoic acid CAS Name: 5-[[4-[[2-[[2-amino-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxoethyl]-propylamino]-1-sulfanylidenebutyl]amino]-2-(3-hydroxy-6-oxo-9-xanthenyl)benzoic acid IUPAC Name: 5-[4-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]-propylamino]butanethioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid Traditional Name: 5-[4-[[2-[(2-amino-5-guanidino-pentanoyl)amino]acetyl]-propyl-amino]butanethioylamino]-2-(3-hydroxy-6-keto-xanthen-9-yl)benzoic acid Formula: C35H41N7O7S MolecularWeight: 703.80774

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Descriptors Computed from Structure

Canonical SMILES:

CCCN(CCCC(=S)NC1=CC(=C(C=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O)C(=O)CNC(=O)C(CCCN=C(N)N)N

Isomeric SMILES

CCCN(CCCC(=S)NC1=CC(=C(C=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O)C(=O)CNC(=O)C(CCCN=C(N)N)N

InChI

InChI=1S/C35H41N7O7S/c1-2-14-42(31(45)19-40-33(46)27(36)5-3-13-39-35(37)38)15-4-6-30(50)41-20-7-10-23(26(16-20)34(47)48)32-24-11-8-21(43)17-28(24)49-29-18-22(44)9-12-25(29)32/h7-12,16-18,27,43H,2-6,13-15,19,36H2,1H3,(H,40,46)(H,41,50)(H,47,48)(H4,37,38,39)