5-[[7-[2-[6-[[2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]hexanoyl-[2-(heptylamino)-2-oxidanylidene-ethyl]amino]ethylamino]-7-oxidanylidene-heptyl]carbamothioylamino]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid

Systemtic Name: 5-[[7-[2-[6-[[2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]hexanoyl-[2-(heptylamino)-2-oxidanylidene-ethyl]amino]ethylamino]-7-oxidanylidene-heptyl]carbamothioylamino]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid Openeye Name: 5-[[7-[2-[6-[(2-amino-5-guanidino-pentanoyl)amino]hexanoyl-[2-(heptylamino)-2-oxo-ethyl]amino]ethylamino]-7-oxo-heptyl]carbamothioylamino]-2-(3-hydroxy-6-oxo-xanthen-9-yl)benzoic acid CAS Name: 5-[[[[7-[2-[[6-[[2-amino-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxohexyl]-[2-(heptylamino)-2-oxoethyl]amino]ethylamino]-7-oxoheptyl]amino]-sulfanylidenemethyl]amino]-2-(3-hydroxy-6-oxo-9-xanthenyl)benzoic acid IUPAC Name: 5-[[7-[2-[6-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl-[2-(heptylamino)-2-oxoethyl]amino]ethylamino]-7-oxoheptyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid Traditional Name: 5-[[7-[2-[6-[(2-amino-5-guanidino-pentanoyl)amino]hexanoyl-[2-(heptylamino)-2-keto-ethyl]amino]ethylamino]-7-keto-heptyl]thiocarbamoylamino]-2-(3-hydroxy-6-keto-xanthen-9-yl)benzoic acid Formula: C51H72N10O9S MolecularWeight: 1001.24398

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCNC(=O)CN(CCNC(=O)CCCCCCNC(=S)NC1=CC(=C(C=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O)C(=O)CCCCCNC(=O)C(CCCN=C(N)N)N

Isomeric SMILES

CCCCCCCNC(=O)CN(CCNC(=O)CCCCCCNC(=S)NC1=CC(=C(C=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O)C(=O)CCCCCNC(=O)C(CCCN=C(N)N)N

InChI

InChI=1S/C51H72N10O9S/c1-2-3-4-6-11-24-55-45(65)33-61(46(66)17-10-8-13-25-57-48(67)41(52)15-14-27-58-50(53)54)29-28-56-44(64)16-9-5-7-12-26-59-51(71)60-34-18-21-37(40(30-34)49(68)69)47-38-22-19-35(62)31-42(38)70-43-32-36(63)20-23-39(43)47/h18-23,30-32,41,62H,2-17,24-29,33,52H2,1H3,(H,55,65)(H,56,64)(H,57,67)(H,68,69)(H4,53,54,58)(H2,59,60,71)