(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-5-azanyl-2-[[(2S)-2-azanylpropanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-5-azanyl-2-[[(2S)-2-azanylpropanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxo-pentanoyl]amino]-4-oxo-butanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-5-guanidino-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-1-oxopropyl]amino]-1,5-dioxopentyl]amino]-1,4-dioxobutyl]amino]-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-(4-hydroxyphenyl)propanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-keto-pentanoyl]amino]-4-keto-butanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-5-guanidino-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propionic acid Formula: C47H74N16O13 MolecularWeight: 1071.18986

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(C)N

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)N

InChI

InChI=1S/C47H74N16O13/c1-22(2)16-31(43(72)60-32(18-27-20-53-21-55-27)44(73)62-34(46(75)76)17-26-9-11-28(64)12-10-26)59-40(69)29(8-7-15-54-47(51)52)58-45(74)37(23(3)4)63-39(68)25(6)56-42(71)33(19-36(50)66)61-41(70)30(13-14-35(49)65)57-38(67)24(5)48/h9-12,20-25,29-34,37,64H,7-8,13-19,48H2,1-6H3,(H2,49,65)(H2,50,66)(H,53,55)(H,56,71)(H,57,67)(H,58,74)(H,59,69)(H,60,72)(H,61,70)(H,62,73)(H,63,68)(H,75,76)(H4,51,52,54)/t24-,25-,29-,30-,31-,32-,33-,34-,37-/m0/s1