(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[2-[[(2S)-2-(2-azanylethanoylamino)-3-oxidanyl-propanoyl]amino]ethanoylamino]-5-oxidanylidene-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]ethanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[2-[[(2S)-2-(2-azanylethanoylamino)-3-oxidanyl-propanoyl]amino]ethanoylamino]-5-oxidanylidene-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]ethanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxy-propanoyl]amino]acetyl]amino]-5-oxo-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[(2-amino-1-oxoethyl)amino]-3-hydroxy-1-oxopropyl]amino]-1-oxoethyl]amino]-1,5-dioxopentyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-4-(methylthio)butanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-(glycylamino)-3-hydroxy-propanoyl]amino]acetyl]amino]-5-keto-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-(methylthio)butyric acid Formula: C50H75N15O14S MolecularWeight: 1142.2876

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CCSC)C(=O)O)NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(CO)NC(=O)CN

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)CN

InChI

InChI=1S/C50H75N15O14S/c1-25(2)15-34(47(75)62-33(50(78)79)13-14-80-6)63-48(76)36(17-29-20-53-24-57-29)60-41(70)22-56-49(77)42(26(3)4)65-43(71)27(5)58-46(74)35(16-28-19-54-31-10-8-7-9-30(28)31)64-45(73)32(11-12-38(52)67)59-40(69)21-55-44(72)37(23-66)61-39(68)18-51/h7-10,19-20,24-27,32-37,42,54,66H,11-18,21-23,51H2,1-6H3,(H2,52,67)(H,53,57)(H,55,72)(H,56,77)(H,58,74)(H,59,69)(H,60,70)(H,61,68)(H,62,75)(H,63,76)(H,64,73)(H,65,71)(H,78,79)/t27-,32-,33-,34-,35-,36-,37-,42-/m0/s1