(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[[2-[[(2S)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxidanylidene-pentanoic acid

Systemtic Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[[2-[[(2S)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-[(2S)-2-[[(1S)-1-benzyl-2-[[(1S)-1-[[(1S)-1-[[2-[[(1S)-1-carboxy-2-methyl-propyl]amino]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methyl-1-oxobutyl]amino]-4-methyl-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]-5-[(2S)-2-[[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[2-[[(2S)-1-hydroxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[2-[[(2S)-1-hydroxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid Traditional Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-[(2S)-2-[[(1S)-1-benzyl-2-[[(1S)-1-[[(1S)-1-[[2-[[(1S)-1-carboxy-2-methyl-propyl]amino]-2-keto-ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-guanidino-butyl]amino]-2-keto-ethyl]carbamoyl]pyrrolidino]-5-keto-valeric acid Formula: C55H92N16O13 MolecularWeight: 1185.41838

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(C(C)C)C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)N

Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N

InChI

InChI=1S/C55H92N16O13/c1-29(2)25-37(67-48(78)38(26-30(3)4)69-51(81)43(56)31(5)6)47(77)66-36(20-21-42(73)74)52(82)71-24-14-19-40(71)50(80)68-39(27-33-15-10-9-11-16-33)49(79)65-35(18-13-23-62-55(59)60)46(76)64-34(17-12-22-61-54(57)58)45(75)63-28-41(72)70-44(32(7)8)53(83)84/h9-11,15-16,29-32,34-40,43-44H,12-14,17-28,56H2,1-8H3,(H,63,75)(H,64,76)(H,65,79)(H,66,77)(H,67,78)(H,68,80)(H,69,81)(H,70,72)(H,73,74)(H,83,84)(H4,57,58,61)(H4,59,60,62)/t34-,35-,36-,37-,38-,39-,40-,43-,44-/m0/s1