(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-methyl-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-methyl-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-methyl-1-oxobutyl]amino]-4-(methylthio)-1-oxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-(1H-indol-3-yl)propanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-butanoyl]amino]-4-(methylthio)butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(1H-indol-3-yl)propionic acid Formula: C48H61N9O11S MolecularWeight: 972.11664

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)NC(CCSC)C(=O)NC(CO)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(C(C)O)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CC4=CNC5=CC=CC=C54)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)N)O

InChI

InChI=1S/C48H61N9O11S/c1-25(2)40(46(65)52-36(17-18-69-4)43(62)55-39(24-58)45(64)54-38(48(67)68)21-29-23-51-35-12-8-6-10-32(29)35)56-47(66)41(26(3)59)57-44(63)37(19-27-13-15-30(60)16-14-27)53-42(61)33(49)20-28-22-50-34-11-7-5-9-31(28)34/h5-16,22-23,25-26,33,36-41,50-51,58-60H,17-21,24,49H2,1-4H3,(H,52,65)(H,53,61)(H,54,64)(H,55,62)(H,56,66)(H,57,63)(H,67,68)/t26-,33+,36+,37+,38+,39+,40+,41+/m1/s1