(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-azanyl-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-azanyl-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxo-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid CAS Name: (2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-1,5-dioxopentyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxo-3-phenylpropyl]amino]-3-(4-hydroxyphenyl)propanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-keto-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]prolyl]amino]-3-phenyl-propanoyl]amino]-3-(4-hydroxyphenyl)propionic acid Formula: C60H71N13O15 MolecularWeight: 1214.28384

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(N(C1)C(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CCC(=O)N)NC(=O)C(CC5=CN=CN5)N)C(=O)NC(CC6=CC=CC=C6)C(=O)NC(CC7=CC=C(C=C7)O)C(=O)O

Isomeric SMILES

C1C[C@H](N(C1)C(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC5=CN=CN5)N)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)N[C@@H](CC7=CC=C(C=C7)O)C(=O)O

InChI

InChI=1S/C60H71N13O15/c61-41(27-37-29-63-32-65-37)52(79)66-43(20-21-51(62)78)53(80)67-45(26-36-28-64-42-10-5-4-9-40(36)42)55(82)71-49(31-75)57(84)72-48(30-74)56(83)69-46(24-34-12-16-38(76)17-13-34)59(86)73-22-6-11-50(73)58(85)68-44(23-33-7-2-1-3-8-33)54(81)70-47(60(87)88)25-35-14-18-39(77)19-15-35/h1-5,7-10,12-19,28-29,32,41,43-50,64,74-77H,6,11,20-27,30-31,61H2,(H2,62,78)(H,63,65)(H,66,79)(H,67,80)(H,68,85)(H,69,83)(H,70,81)(H,71,82)(H,72,84)(H,87,88)/t41-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1