(3S)-3-[[(2S)-2-[2-[[(2S)-4-azanyl-2-[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-oxidanyl-butanoyl]amino]ethanoylamino]-4-oxidanylidene-butanoyl]amino]ethanoylamino]-4-methylsulfanyl-butanoyl]amino]-4-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-3-[[(2S)-2-[2-[[(2S)-4-azanyl-2-[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-oxidanyl-butanoyl]amino]ethanoylamino]-4-oxidanylidene-butanoyl]amino]ethanoylamino]-4-methylsulfanyl-butanoyl]amino]-4-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-3-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino]-4-oxo-butanoyl]amino]acetyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-[[(1S)-2-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-3-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1-oxo-3-phenylpropyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxoethyl]amino]-1,4-dioxobutyl]amino]-1-oxoethyl]amino]-4-(methylthio)-1-oxobutyl]amino]-4-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-3-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid Traditional Name: (3S)-3-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino]-4-keto-butanoyl]amino]acetyl]amino]-4-(methylthio)butanoyl]amino]-4-[[(1S)-2-hydroxy-1-(4-hydroxybenzyl)-2-keto-ethyl]amino]-4-keto-butyric acid Formula: C49H70N14O18S MolecularWeight: 1175.2281

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)NCC(=O)NC(CC(=O)N)C(=O)NCC(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)NC(=O)C(CC2=CC=CC=C2)N)O

Isomeric SMILES

C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)N)O

InChI

InChI=1S/C49H70N14O18S/c1-24(64)40(63-44(76)29(9-6-15-54-49(52)53)59-45(77)32(20-38(69)70)60-41(73)28(50)17-25-7-4-3-5-8-25)47(79)56-23-37(68)58-31(19-35(51)66)42(74)55-22-36(67)57-30(14-16-82-2)43(75)61-33(21-39(71)72)46(78)62-34(48(80)81)18-26-10-12-27(65)13-11-26/h3-5,7-8,10-13,24,28-34,40,64-65H,6,9,14-23,50H2,1-2H3,(H2,51,66)(H,55,74)(H,56,79)(H,57,67)(H,58,68)(H,59,77)(H,60,73)(H,61,75)(H,62,78)(H,63,76)(H,69,70)(H,71,72)(H,80,81)(H4,52,53,54)/t24-,28+,29+,30+,31+,32+,33+,34+,40+/m1/s1