(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-[[(2S)-1-[(2S)-2-[(E)-3-[[(2S)-1-azanyl-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-2-methyl-3-oxidanylidene-prop-1-enyl]pyrrolidin-1-yl]-1-oxidanylidene-3-phenyl-propan-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-[[(2S)-1-[(2S)-2-[(E)-3-[[(2S)-1-azanyl-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-2-methyl-3-oxidanylidene-prop-1-enyl]pyrrolidin-1-yl]-1-oxidanylidene-3-phenyl-propan-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-[[(1S)-1-benzyl-2-[(2S)-2-[(E)-3-[[(1S)-1-carbamoyl-3-methylsulfanyl-propyl]amino]-2-methyl-3-oxo-prop-1-enyl]pyrrolidin-1-yl]-2-oxo-ethyl]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-[[(2S)-1-[(2S)-2-[(E)-3-[[(2S)-1-amino-4-(methylthio)-1-oxobutan-2-yl]amino]-2-methyl-3-oxoprop-1-enyl]-1-pyrrolidinyl]-1-oxo-3-phenylpropan-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-[[(2S)-1-[(2S)-2-[(E)-3-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-methyl-3-oxoprop-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-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-[[(1S)-1-benzyl-2-[(2S)-2-[(E)-3-[[(1S)-1-carbamoyl-3-(methylthio)propyl]amino]-3-keto-2-methyl-prop-1-enyl]pyrrolidino]-2-keto-ethyl]amino]-2-keto-ethyl]carbamoyl]-4-keto-butyl]glutaramide Formula: C63H95N17O12S MolecularWeight: 1314.6001

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=CC1CCCN1C(=O)C(CC2=CC=CC=C2)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C4CCCN4C(=O)C(CCCCN)NC(=O)C5CCCN5C(=O)C(CCCN=C(N)N)N)C(=O)NC(CCSC)C(=O)N

Isomeric SMILES

C/C(=C\[C@@H]1CCCN1C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCCN)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CCCN=C(N)N)N)/C(=O)N[C@@H](CCSC)C(=O)N

InChI

InChI=1S/C63H95N17O12S/c1-38(54(84)72-43(53(68)83)28-34-93-2)35-41-19-12-31-78(41)62(92)48(37-40-17-7-4-8-18-40)77-57(87)47(36-39-15-5-3-6-16-39)76-56(86)44(24-26-51(66)81)73-55(85)45(25-27-52(67)82)74-58(88)50-23-14-33-80(50)61(91)46(21-9-10-29-64)75-59(89)49-22-13-32-79(49)60(90)42(65)20-11-30-71-63(69)70/h3-8,15-18,35,41-50H,9-14,19-34,36-37,64-65H2,1-2H3,(H2,66,81)(H2,67,82)(H2,68,83)(H,72,84)(H,73,85)(H,74,88)(H,75,89)(H,76,86)(H,77,87)(H4,69,70,71)/b38-35+/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1