(2S)-2-[[(2S)-1-[(2S)-6-azanyl-2-[[(2S)-1-[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonylamino]hexanoyl]pyrrolidin-2-yl]carbonylamino]-N-[(2S)-5-azanyl-1-[[(2S)-1-[[(E)-3-[[2-[[(2S)-1-[[(2S)-1-azanyl-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-3-oxidanylidene-1-phenyl-prop-1-en-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]pentanediamide

Systemtic Name: (2S)-2-[[(2S)-1-[(2S)-6-azanyl-2-[[(2S)-1-[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonylamino]hexanoyl]pyrrolidin-2-yl]carbonylamino]-N-[(2S)-5-azanyl-1-[[(2S)-1-[[(E)-3-[[2-[[(2S)-1-[[(2S)-1-azanyl-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-3-oxidanylidene-1-phenyl-prop-1-en-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]pentanediamide Openeye Name: (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(1S)-4-amino-1-[[(1S)-1-benzyl-2-[[(E)-1-[[2-[[(1S)-1-[[(1S)-1-carbamoyl-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-phenyl-vinyl]amino]-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]pentanediamide CAS Name: (2S)-2-[[[(2S)-1-[(2S)-6-amino-2-[[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxohexyl]-2-pyrrolidinyl]-oxomethyl]amino]-N-[(2S)-5-amino-1-[[(2S)-1-[[(E)-3-[[2-[[(2S)-1-[[(2S)-1-amino-4-(methylthio)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-oxo-1-phenylprop-1-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-5-amino-1-[[(2S)-1-[[(E)-3-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-oxo-1-phenylprop-1-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide Traditional Name: (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-guanidino-pentanoyl]prolyl]amino]hexanoyl]prolyl]amino]-N-[(1S)-4-amino-1-[[(1S)-1-benzyl-2-[[(E)-1-[[2-[[(1S)-1-[[(1S)-1-carbamoyl-3-(methylthio)propyl]carbamoyl]-3-methyl-butyl]amino]-2-keto-ethyl]carbamoyl]-2-phenyl-vinyl]amino]-2-keto-ethyl]carbamoyl]-4-keto-butyl]glutaramide Formula: C63H96N18O13S MolecularWeight: 1345.61414

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(=CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C4CCCN4C(=O)C(CCCN=C(N)N)N

Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)/C(=C\C1=CC=CC=C1)/NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)N

InChI

InChI=1S/C63H96N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-18,34,37,40-45,47-49H,10-14,19-33,35-36,64-65H2,1-3H3,(H2,66,82)(H2,67,83)(H2,68,85)(H,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,90)(H,79,88)(H4,69,70,71)/b46-34+/t40-,41-,42-,43-,44-,45-,47-,48-,49-/m0/s1