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

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-5-azanyl-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(1H-indol-3-yl)propanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-5-oxo-pentanoyl]amino]-4-oxo-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(1H-indol-3-yl)propanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]-1,5-dioxopentyl]amino]-1,4-dioxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-methyl-1-oxopentyl]amino]-3-methyl-1-oxobutyl]amino]-3-(1H-indol-3-yl)propanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-5-keto-pentanoyl]amino]-4-keto-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]prolyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(1H-indol-3-yl)propionic acid Formula: C48H67N11O13 MolecularWeight: 1006.11148

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(C(C)C)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C3CCCN3C(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(CO)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)N

InChI

InChI=1S/C48H67N11O13/c1-5-25(4)40(46(69)57-39(24(2)3)45(68)56-35(48(71)72)20-27-22-52-31-10-7-6-9-29(27)31)58-44(67)36-11-8-18-59(36)47(70)34(19-26-12-14-28(61)15-13-26)55-43(66)33(21-38(51)63)54-42(65)32(16-17-37(50)62)53-41(64)30(49)23-60/h6-7,9-10,12-15,22,24-25,30,32-36,39-40,52,60-61H,5,8,11,16-21,23,49H2,1-4H3,(H2,50,62)(H2,51,63)(H,53,64)(H,54,65)(H,55,66)(H,56,68)(H,57,69)(H,58,67)(H,71,72)/t25-,30-,32-,33-,34-,35-,36-,39-,40-/m0/s1