2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[(2-azanyl-3-phenyl-propanoyl)amino]-3-sulfanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid

Systemtic Name: 2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[(2-azanyl-3-phenyl-propanoyl)amino]-3-sulfanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid Openeye Name: 2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-phenyl-propanoyl)amino]-3-sulfanyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoic acid CAS Name: 2-[[2-[[[1-[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-1-oxo-3-phenylpropyl)amino]-3-mercapto-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxo-3-phenylpropyl]amino]-4-methyl-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]-3-mercapto-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-hydroxy-1-oxopropyl]amino]-5-(diaminomethylideneamino)pentanoic acid IUPAC Name: 2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid Traditional Name: 5-guanidino-2-[[2-[[1-[2-[[2-[[2-[[2-[[5-guanidino-2-[[3-mercapto-2-(phenylalanylamino)propanoyl]amino]pentanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-mercapto-propanoyl]prolyl]amino]-3-hydroxy-propanoyl]amino]valeric acid Formula: C56H88N16O12S2 MolecularWeight: 1241.52792

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CS)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCN=C(N)N)NC(=O)C(CS)NC(=O)C(CC3=CC=CC=C3)N

Isomeric SMILES

CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CS)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCN=C(N)N)NC(=O)C(CS)NC(=O)C(CC3=CC=CC=C3)N

InChI

InChI=1S/C56H88N16O12S2/c1-31(2)24-38(47(76)66-39(25-32(3)4)48(77)71-43(30-86)53(82)72-23-13-20-44(72)52(81)69-41(28-73)50(79)65-37(54(83)84)19-12-22-63-56(60)61)67-49(78)40(27-34-16-9-6-10-17-34)68-46(75)36(18-11-21-62-55(58)59)64-51(80)42(29-85)70-45(74)35(57)26-33-14-7-5-8-15-33/h5-10,14-17,31-32,35-44,73,85-86H,11-13,18-30,57H2,1-4H3,(H,64,80)(H,65,79)(H,66,76)(H,67,78)(H,68,75)(H,69,81)(H,70,74)(H,71,77)(H,83,84)(H4,58,59,62)(H4,60,61,63)