2-[2-[2-[[1-[2-[2-(2-azanylethanoylamino)propanoylamino]-3-methyl-butanoyl]pyrrolidin-2-yl]carbonylamino]propanoylamino]propanoylamino]-N-[1-[[1-[2-[[1-[(1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl)amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]pentanediamide

Systemtic Name: 2-[2-[2-[[1-[2-[2-(2-azanylethanoylamino)propanoylamino]-3-methyl-butanoyl]pyrrolidin-2-yl]carbonylamino]propanoylamino]propanoylamino]-N-[1-[[1-[2-[[1-[(1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl)amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]pentanediamide Openeye Name: 2-[2-[2-[[1-[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]propanoylamino]-N-[1-benzyl-2-[[2-[2-[[1-[(1-carbamoyl-3-methyl-butyl)carbamoyl]-4-guanidino-butyl]carbamoyl]pyrrolidin-1-yl]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]pentanediamide CAS Name: N-[1-[[1-[2-[[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[[2-[[[1-[2-[[2-[(2-amino-1-oxoethyl)amino]-1-oxopropyl]amino]-3-methyl-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxopropyl]amino]-1-oxopropyl]amino]pentanediamide IUPAC Name: 2-[2-[2-[[1-[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]propanoylamino]-N-[1-[[1-[2-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanediamide Traditional Name: N-[1-benzyl-2-[[2-[2-[[1-[(1-carbamoyl-3-methyl-butyl)carbamoyl]-4-guanidino-butyl]carbamoyl]pyrrolidino]-2-keto-1-methylol-ethyl]amino]-2-keto-ethyl]-2-[2-[2-[[1-[2-[2-(glycylamino)propanoylamino]-3-methyl-butanoyl]prolyl]amino]propanoylamino]propanoylamino]glutaramide Formula: C55H89N17O14 MolecularWeight: 1212.40066

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(C)NC(=O)C3CCCN3C(=O)C(C(C)C)NC(=O)C(C)NC(=O)CN

Isomeric SMILES

CC(C)CC(C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(C)NC(=O)C3CCCN3C(=O)C(C(C)C)NC(=O)C(C)NC(=O)CN

InChI

InChI=1S/C55H89N17O14/c1-28(2)24-36(44(58)76)67-48(80)34(16-11-21-61-55(59)60)66-52(84)40-18-12-22-71(40)53(85)38(27-73)69-50(82)37(25-33-14-9-8-10-15-33)68-49(81)35(19-20-41(57)74)65-46(78)32(7)63-45(77)31(6)64-51(83)39-17-13-23-72(39)54(86)43(29(3)4)70-47(79)30(5)62-42(75)26-56/h8-10,14-15,28-32,34-40,43,73H,11-13,16-27,56H2,1-7H3,(H2,57,74)(H2,58,76)(H,62,75)(H,63,77)(H,64,83)(H,65,78)(H,66,84)(H,67,80)(H,68,81)(H,69,82)(H,70,79)(H4,59,60,61)