(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-methyl-butanoyl]amino]-4-[[(2R)-1-[[(2S,3R)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-methyl-butanoyl]amino]-4-[[(2R)-1-[[(2S,3R)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-butanoyl]amino]-4-[[(1R)-2-[[(1S,2R)-2-hydroxy-1-[(2S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-2-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]carbamoyl]pyrrolidine-1-carbonyl]propyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-1-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-methyl-1-oxobutyl]amino]-4-[[(2R)-1-[[(2S,3R)-3-hydroxy-1-[(2S)-2-[[[(2S)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-(methylthio)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-1-oxobutan-2-yl]amino]-3-mercapto-1-oxopropan-2-yl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-[[(2R)-1-[[(2S,3R)-3-hydroxy-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid Traditional Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-butanoyl]amino]-4-[[(1R)-2-[[(1S,2R)-2-hydroxy-1-[(2S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-2-hydroxy-1-(4-hydroxybenzyl)-2-keto-ethyl]carbamoyl]-3-(methylthio)propyl]carbamoyl]-3-methyl-butyl]carbamoyl]pyrrolidine-1-carbonyl]propyl]amino]-2-keto-1-(mercaptomethyl)ethyl]amino]-4-keto-butyric acid Formula: C53H87N13O15S2 MolecularWeight: 1210.46598

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(C(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)NC(C(C)O)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)N)O

InChI

InChI=1S/C53H87N13O15S2/c1-26(2)21-32(54)43(71)58-33(11-9-18-57-53(55)56)45(73)64-41(28(5)6)50(78)61-36(24-40(69)70)47(75)63-38(25-82)48(76)65-42(29(7)67)51(79)66-19-10-12-39(66)49(77)60-35(22-27(3)4)46(74)59-34(17-20-83-8)44(72)62-37(52(80)81)23-30-13-15-31(68)16-14-30/h13-16,26-29,32-39,41-42,67-68,82H,9-12,17-25,54H2,1-8H3,(H,58,71)(H,59,74)(H,60,77)(H,61,78)(H,62,72)(H,63,75)(H,64,73)(H,65,76)(H,69,70)(H,80,81)(H4,55,56,57)/t29-,32+,33+,34+,35+,36+,37+,38+,39+,41+,42+/m1/s1