4-[[2-[[2-[[(2S)-1-[[(2R)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]-methyl-amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-ethyl]-methyl-amino]-4-oxidanylidene-butanoic acid

Systemtic Name: 4-[[2-[[2-[[(2S)-1-[[(2R)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]-methyl-amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-ethyl]-methyl-amino]-4-oxidanylidene-butanoic acid Openeye Name: 4-[[2-[[2-[[(1S)-1-[[(1R)-1-[[(1S,2R)-1-[[(1S)-1-[[(1S,2S)-1-[[(1S)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-2-methyl-butyl]carbamoyl]butyl]-methyl-carbamoyl]-2-hydroxy-propyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-methyl-propyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]-methyl-amino]-4-oxo-butanoic acid CAS Name: 4-[[2-[[2-[[(2S)-1-[[(2R)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)-1-pyrrolidinyl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-methylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-4-oxobutanoic acid IUPAC Name: 4-[[2-[[2-[[(2S)-1-[[(2R)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-methylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-4-oxobutanoic acid Traditional Name: 4-[[2-[[2-[[(1S)-1-[[(1R)-1-[[(1S,2R)-1-[[(1S)-1-[[(1S,2S)-1-[[(1S)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-2-methyl-butyl]carbamoyl]butyl]-methyl-carbamoyl]-2-hydroxy-propyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-methyl-propyl]amino]-2-keto-ethyl]amino]-2-keto-ethyl]-methyl-amino]-4-keto-butyric acid Formula: C49H87N13O13 MolecularWeight: 1066.29438

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C(=O)NC(C(C)CC)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC)N(C)C(=O)C(C(C)O)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)CNC(=O)CN(C)C(=O)CCC(=O)O

Isomeric SMILES

CCC[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)CN(C)C(=O)CCC(=O)O

InChI

InChI=1S/C49H87N13O13/c1-12-17-33(44(71)58-40(29(8)13-2)46(73)55-31(18-15-22-53-49(50)51)47(74)62-23-16-19-34(62)43(70)52-14-3)61(11)48(75)41(30(9)63)59-42(69)32(24-27(4)5)56-45(72)39(28(6)7)57-35(64)25-54-36(65)26-60(10)37(66)20-21-38(67)68/h27-34,39-41,63H,12-26H2,1-11H3,(H,52,70)(H,54,65)(H,55,73)(H,56,72)(H,57,64)(H,58,71)(H,59,69)(H,67,68)(H4,50,51,53)/t29-,30+,31-,32+,33-,34-,39-,40-,41-/m0/s1