(2R)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-sulfanyl-propanoic acid

Systemtic Name: (2R)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-sulfanyl-propanoic acid Openeye Name: (2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanyl-propanoyl]amino]-4-oxo-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-5-oxo-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-sulfanyl-propanoic acid CAS Name: (2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-mercapto-1-oxopropyl]amino]-1,4-dioxobutyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]amino]-1,5-dioxopentyl]amino]-4-(methylthio)-1-oxobutyl]amino]-3-mercaptopropanoic acid IUPAC Name: (2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid Traditional Name: (2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-mercapto-propanoyl]amino]-4-keto-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-(methylthio)butanoyl]amino]-5-keto-pentanoyl]amino]-4-(methylthio)butanoyl]amino]-3-mercapto-propionic acid Formula: C46H72N16O13S4 MolecularWeight: 1185.42328

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)NC(CS)C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCSC)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC2=CN=CN2)NC(=O)C(CC(=O)N)NC(=O)C(CS)N

Isomeric SMILES

CSCC[C@@H](C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CS)N

InChI

InChI=1S/C46H72N16O13S4/c1-78-14-11-29(40(69)56-28(9-10-35(48)64)39(68)57-30(12-15-79-2)41(70)62-34(21-77)45(74)75)58-42(71)31(16-23-5-7-25(63)8-6-23)60-38(67)27(4-3-13-53-46(50)51)55-43(72)32(17-24-19-52-22-54-24)61-44(73)33(18-36(49)65)59-37(66)26(47)20-76/h5-8,19,22,26-34,63,76-77H,3-4,9-18,20-21,47H2,1-2H3,(H2,48,64)(H2,49,65)(H,52,54)(H,55,72)(H,56,69)(H,57,68)(H,58,71)(H,59,66)(H,60,67)(H,61,73)(H,62,70)(H,74,75)(H4,50,51,53)/t26-,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1