(4S)-5-[[2-[[(2S)-5-azanyl-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-5-oxidanylidene-4-[[(2S)-pyrrolidin-2-yl]carbonylamino]pentanoic acid

Systemtic Name: (4S)-5-[[2-[[(2S)-5-azanyl-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-5-oxidanylidene-4-[[(2S)-pyrrolidin-2-yl]carbonylamino]pentanoic acid Openeye Name: (4S)-5-[[2-[[(1S)-4-amino-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[2-[[(1S)-2-[[(1S)-1-carbamoyl-3-methyl-butyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]amino]-2-oxo-ethyl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid CAS Name: (4S)-5-[[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxo-4-[[oxo-[(2S)-2-pyrrolidinyl]methyl]amino]pentanoic acid IUPAC Name: (4S)-5-[[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid Traditional Name: (4S)-5-[[2-[[(1S)-4-amino-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[2-[[(1S)-2-[[(1S)-1-carbamoyl-3-methyl-butyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-keto-ethyl]amino]-2-keto-ethyl]carbamoyl]-2-methyl-propyl]amino]-2-keto-1-methyl-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]carbamoyl]-4-keto-butyl]amino]-2-keto-ethyl]amino]-5-keto-4-[[(2S)-prolyl]amino]valeric acid Formula: C50H73N15O13 MolecularWeight: 1092.20732

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)N)NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C4CCCN4

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]4CCCN4

InChI

InChI=1S/C50H73N15O13/c1-25(2)17-35(43(52)71)63-49(77)37(19-29-21-53-24-58-29)61-40(68)23-57-50(78)42(26(3)4)65-44(72)27(5)59-48(76)36(18-28-20-55-31-10-7-6-9-30(28)31)64-47(75)34(12-14-38(51)66)60-39(67)22-56-45(73)33(13-15-41(69)70)62-46(74)32-11-8-16-54-32/h6-7,9-10,20-21,24-27,32-37,42,54-55H,8,11-19,22-23H2,1-5H3,(H2,51,66)(H2,52,71)(H,53,58)(H,56,73)(H,57,78)(H,59,76)(H,60,67)(H,61,68)(H,62,74)(H,63,77)(H,64,75)(H,65,72)(H,69,70)/t27-,32-,33-,34-,35-,36-,37-,42-/m0/s1