(2S)-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]-2-[[(2S)-1-[(2R)-3-(4-hydroxyphenyl)-2-[(phenylmethyl)carbamoylamino]propanoyl]-3-oxidanyl-pyrrolidin-2-yl]carbonylamino]butanediamide

Systemtic Name: (2S)-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]-2-[[(2S)-1-[(2R)-3-(4-hydroxyphenyl)-2-[(phenylmethyl)carbamoylamino]propanoyl]-3-oxidanyl-pyrrolidin-2-yl]carbonylamino]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)-1-[(2R)-2-(benzylcarbamoylamino)-3-(4-hydroxyphenyl)propanoyl]-3-hydroxy-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)-3-hydroxy-1-[(2R)-3-(4-hydroxyphenyl)-1-oxo-2-[[oxo-[(phenylmethyl)amino]methyl]amino]propyl]-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-(benzylcarbamoylamino)-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)-1-[(2R)-2-(benzylcarbamoylamino)-3-(4-hydroxyphenyl)propanoyl]-3-hydroxy-prolyl]amino]succinamide Formula: C64H85N17O14 MolecularWeight: 1316.4652

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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)NCC6=CC=CC=C6)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)NCC6=CC=CC=C6)O)O

InChI

InChI=1S/C64H85N17O14/c1-35(2)28-46(56(88)72-44(20-13-26-69-62(67)68-4)55(87)73-45(54(66)86)31-40-34-70-43-19-12-11-18-42(40)43)76-64(95)80-79-58(90)47(29-37-14-7-5-8-15-37)74-59(91)52(36(3)82)78-57(89)48(32-51(65)85)75-60(92)53-50(84)25-27-81(53)61(93)49(30-38-21-23-41(83)24-22-38)77-63(94)71-33-39-16-9-6-10-17-39/h5-12,14-19,21-24,34-36,44-50,52-53,70,82-84H,13,20,25-33H2,1-4H3,(H2,65,85)(H2,66,86)(H,72,88)(H,73,87)(H,74,91)(H,75,92)(H,78,89)(H,79,90)(H3,67,68,69)(H2,71,77,94)(H2,76,80,95)/t36-,44+,45+,46+,47+,48+,49-,50?,52+,53+/m1/s1