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

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-azanyl-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxo-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-guanidino-pentanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-methyl-1-oxobutyl]amino]-4-methyl-1-oxopentyl]amino]-1,4-dioxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-5-(diaminomethylideneamino)pentanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-keto-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-guanidino-valeric acid Formula: C55H77N13O12 MolecularWeight: 1112.27978

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC(=O)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(C(C)C)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(C(C)C)N

Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](C(C)C)N

InChI

InChI=1S/C55H77N13O12/c1-28(2)22-39(66-52(77)45(57)29(3)4)47(72)65-43(26-44(56)71)50(75)63-40(23-31-13-17-34(69)18-14-31)48(73)64-41(24-32-15-19-35(70)20-16-32)51(76)68-46(30(5)6)53(78)67-42(25-33-27-61-37-11-8-7-10-36(33)37)49(74)62-38(54(79)80)12-9-21-60-55(58)59/h7-8,10-11,13-20,27-30,38-43,45-46,61,69-70H,9,12,21-26,57H2,1-6H3,(H2,56,71)(H,62,74)(H,63,75)(H,64,73)(H,65,72)(H,66,77)(H,67,78)(H,68,76)(H,79,80)(H4,58,59,60)/t38-,39-,40-,41-,42-,43-,45-,46-/m0/s1