(2S)-2-[[(2S)-1-[(2R)-2-(aminocarbonylamino)-3-(4-hydroxyphenyl)propanoyl]-3-oxidanyl-pyrrolidin-2-yl]carbonylamino]-N-[(2S,3R)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-azanyl-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamoyl]hydrazinyl]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]butanediamide

Systemtic Name: (2S)-2-[[(2S)-1-[(2R)-2-(aminocarbonylamino)-3-(4-hydroxyphenyl)propanoyl]-3-oxidanyl-pyrrolidin-2-yl]carbonylamino]-N-[(2S,3R)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-azanyl-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamoyl]hydrazinyl]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]butanediamide Openeye Name: (2S)-N-[(1S,2R)-1-[[(1S)-2-[2-[[(1S)-1-[[(1S)-1-[[(1S)-2-amino-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-4-[(N'-methylcarbamimidoyl)amino]butyl]carbamoyl]-3-methyl-butyl]carbamoyl]hydrazino]-1-benzyl-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]-2-[[(2S)-3-hydroxy-1-[(2R)-3-(4-hydroxyphenyl)-2-ureido-propanoyl]pyrrolidine-2-carbonyl]amino]butanediamide CAS Name: (2S)-N-[(2S,3R)-1-[[(2S)-1-[[[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[[amino(methylimino)methyl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-oxomethyl]hydrazo]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[[(2S)-1-[(2R)-2-(carbamoylamino)-3-(4-hydroxyphenyl)-1-oxopropyl]-3-hydroxy-2-pyrrolidinyl]-oxomethyl]amino]butanediamide IUPAC Name: (2S)-N-[(2S,3R)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2S)-1-[(2R)-2-(carbamoylamino)-3-(4-hydroxyphenyl)propanoyl]-3-hydroxypyrrolidine-2-carbonyl]amino]butanediamide Traditional Name: (2S)-N-[(1S,2R)-1-[[(1S)-2-[N'-[[(1S)-1-[[(1S)-1-[[(1S)-2-amino-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]carbamoyl]-4-[(N'-methylamidino)amino]butyl]carbamoyl]-3-methyl-butyl]carbamoyl]hydrazino]-1-benzyl-2-keto-ethyl]carbamoyl]-2-hydroxy-propyl]-2-[[(2S)-3-hydroxy-1-[(2R)-3-(4-hydroxyphenyl)-2-ureido-propanoyl]prolyl]amino]succinamide Formula: C57H79N17O14 MolecularWeight: 1226.34266

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CCCNC(=NC)N)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N)NC(=O)NNC(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)O)NC(=O)C(CC(=O)N)NC(=O)C4C(CCN4C(=O)C(CC5=CC=C(C=C5)O)NC(=O)N)O

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NNC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=NC)N)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]4C(CCN4C(=O)[C@@H](CC5=CC=C(C=C5)O)NC(=O)N)O)O

InChI

InChI=1S/C57H79N17O14/c1-29(2)23-39(49(81)65-37(15-10-21-63-55(60)62-4)48(80)66-38(47(59)79)26-33-28-64-36-14-9-8-13-35(33)36)70-57(88)73-72-51(83)40(24-31-11-6-5-7-12-31)67-52(84)45(30(3)75)71-50(82)41(27-44(58)78)68-53(85)46-43(77)20-22-74(46)54(86)42(69-56(61)87)25-32-16-18-34(76)19-17-32/h5-9,11-14,16-19,28-30,37-43,45-46,64,75-77H,10,15,20-27H2,1-4H3,(H2,58,78)(H2,59,79)(H,65,81)(H,66,80)(H,67,84)(H,68,85)(H,71,82)(H,72,83)(H3,60,62,63)(H3,61,69,87)(H2,70,73,88)/t30-,37+,38+,39+,40+,41+,42-,43?,45+,46+/m1/s1