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

Systemtic Name: (2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]-3-methyl-pentanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-oxidanyl-propanoyl]amino]ethanoylamino]-5-[bis(azanyl)methylideneamino]pentanoic acid Openeye Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methyl-pentanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxy-propanoyl]amino]acetyl]amino]-5-guanidino-pentanoic acid CAS Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxoethyl]amino]-3-methyl-1-oxopentyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxoethyl]amino]-5-(diaminomethylideneamino)pentanoic acid IUPAC Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid Traditional Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methyl-pentanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxy-propanoyl]amino]acetyl]amino]-5-guanidino-valeric acid Formula: C46H65N13O14 MolecularWeight: 1024.087

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC(=O)O)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(C)C(=O)NC(CO)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)CNC(=O)[C@H](CC3=CC=C(C=C3)O)N

InChI

InChI=1S/C46H65N13O14/c1-4-23(2)38(59-36(63)21-52-40(67)29(47)16-25-11-13-27(61)14-12-25)44(71)57-33(18-37(64)65)43(70)56-32(17-26-19-51-30-9-6-5-8-28(26)30)42(69)54-24(3)39(66)58-34(22-60)41(68)53-20-35(62)55-31(45(72)73)10-7-15-50-46(48)49/h5-6,8-9,11-14,19,23-24,29,31-34,38,51,60-61H,4,7,10,15-18,20-22,47H2,1-3H3,(H,52,67)(H,53,68)(H,54,69)(H,55,62)(H,56,70)(H,57,71)(H,58,66)(H,59,63)(H,64,65)(H,72,73)(H4,48,49,50)/t23-,24-,29-,31-,32-,33-,34-,38-/m0/s1