(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-azanylpropanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]butanedioic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-azanylpropanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]butanedioic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxy-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-propanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]butanedioic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-4-(methylthio)-1-oxobutyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-hydroxy-1-oxopropyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]butanedioic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]butanedioic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxy-butanoyl]amino]-4-(methylthio)butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]prolyl]amino]-3-hydroxy-propanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]succinic acid Formula: C43H66N12O17S MolecularWeight: 1055.11934

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)NC(CCSC)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N2CCCC2C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C(C)N)O

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](C)N)O

InChI

InChI=1S/C43H66N12O17S/c1-20(44)34(63)54-33(21(2)57)40(69)49-25(12-15-73-3)36(65)48-24(6-4-13-47-43(45)46)35(64)51-27(16-22-8-10-23(58)11-9-22)41(70)55-14-5-7-30(55)39(68)53-29(19-56)38(67)50-26(17-31(59)60)37(66)52-28(42(71)72)18-32(61)62/h8-11,20-21,24-30,33,56-58H,4-7,12-19,44H2,1-3H3,(H,48,65)(H,49,69)(H,50,67)(H,51,64)(H,52,66)(H,53,68)(H,54,63)(H,59,60)(H,61,62)(H,71,72)(H4,45,46,47)/t20-,21+,24-,25-,26-,27-,28-,29-,30-,33-/m0/s1