(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-azanylpropanoyl]amino]ethanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]ethanoylamino]-3-oxidanyl-propanoyl]amino]-3-methyl-butanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-azanylpropanoyl]amino]ethanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]ethanoylamino]-3-oxidanyl-propanoyl]amino]-3-methyl-butanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]acetyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-butanoyl]amino]-5-guanidino-pentanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-1-oxopropyl]amino]-1-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxopropyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-1-oxoethyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-5-(diaminomethylideneamino)pentanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]acetyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-butanoyl]amino]-5-guanidino-valeric acid Formula: C45H70N14O14 MolecularWeight: 1031.1227

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CO)C(=O)NC(C(C)C)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)CNC(=O)C(C)N

Isomeric SMILES

C[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N

InChI

InChI=1S/C45H70N14O14/c1-21(2)14-29(58-41(69)30(54-33(61)18-51-37(65)23(5)46)15-25-17-50-27-11-8-7-10-26(25)27)40(68)53-24(6)38(66)57-31(16-35(63)64)39(67)52-19-34(62)55-32(20-60)42(70)59-36(22(3)4)43(71)56-28(44(72)73)12-9-13-49-45(47)48/h7-8,10-11,17,21-24,28-32,36,50,60H,9,12-16,18-20,46H2,1-6H3,(H,51,65)(H,52,67)(H,53,68)(H,54,61)(H,55,62)(H,56,71)(H,57,66)(H,58,69)(H,59,70)(H,63,64)(H,72,73)(H4,47,48,49)/t23-,24-,28-,29-,30-,31-,32-,36-/m0/s1