(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-3-(4-aminophenyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-naphthalen-2-yl-butanoyl]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,3R)-2-[[(2S)-3-(4-aminophenyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-naphthalen-2-yl-butanoyl]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,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-(2-naphthyl)butanoyl]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,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-3-(4-aminophenyl)-1-oxopropyl]amino]-3-(2-naphthalenyl)-1-oxobutyl]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,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-naphthalen-2-ylbutanoyl]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,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-mercapto-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-(2-naphthyl)butanoyl]amino]hexanoyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-mercapto-propionic acid Formula: C66H81N11O12S2 MolecularWeight: 1284.54584

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC2=CC=CC=C2C=C1)C(C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CS)C(=O)O)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)N

Isomeric SMILES

C[C@H](C1=CC2=CC=CC=C2C=C1)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CS)C(=O)O)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)N

InChI

InChI=1S/C66H81N11O12S2/c1-38(45-25-24-44-17-9-10-18-46(44)35-45)56(64(86)70-50(19-11-12-30-67)59(81)77-57(39(2)78)65(87)73-52(33-41-15-7-4-8-16-41)61(83)75-55(37-91)66(88)89)76-62(84)53(34-43-20-26-47(68)27-21-43)71-60(82)51(32-40-13-5-3-6-14-40)72-63(85)54(36-90)74-58(80)49(69)31-42-22-28-48(79)29-23-42/h3-10,13-18,20-29,35,38-39,49-57,78-79,90-91H,11-12,19,30-34,36-37,67-69H2,1-2H3,(H,70,86)(H,71,82)(H,72,85)(H,73,87)(H,74,80)(H,75,83)(H,76,84)(H,77,81)(H,88,89)/t38-,39-,49+,50+,51+,52+,53+,54-,55+,56+,57+/m1/s1