(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(aminocarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-azanyl-hexanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoic acid

Systemtic Name: (2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(aminocarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-azanyl-hexanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoic acid Openeye Name: (2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-ureido-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoic acid CAS Name: (2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(carbamoylamino)-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxohexyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-3-mercaptopropanoic acid IUPAC Name: (2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(carbamoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid Traditional Name: (2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-ureido-propanoyl]amino]-3-mercapto-propanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-mercapto-propionic acid Formula: C64H79N13O13S2 MolecularWeight: 1302.52136

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CS)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=C(C=C4)N)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(CS)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)N)O

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CC=C(C=C4)N)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CS)NC(=O)[C@H](CC6=CC=C(C=C6)O)NC(=O)N)O

InChI

InChI=1S/C64H79N13O13S2/c1-36(78)54(62(87)73-49(29-38-14-6-3-7-15-38)58(83)75-53(35-92)63(88)89)77-55(80)46(18-10-11-27-65)69-60(85)51(32-41-33-68-45-17-9-8-16-44(41)45)72-57(82)48(30-39-19-23-42(66)24-20-39)70-56(81)47(28-37-12-4-2-5-13-37)71-61(86)52(34-91)74-59(84)50(76-64(67)90)31-40-21-25-43(79)26-22-40/h2-9,12-17,19-26,33,36,46-54,68,78-79,91-92H,10-11,18,27-32,34-35,65-66H2,1H3,(H,69,85)(H,70,81)(H,71,86)(H,72,82)(H,73,87)(H,74,84)(H,75,83)(H,77,80)(H,88,89)(H3,67,76,90)/t36-,46+,47+,48+,49+,50+,51+,52+,53+,54+/m1/s1