(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]ethanoylamino]-3-methyl-butanoyl]amino]-3-oxidanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-sulfanyl-propanoic acid

Systemtic Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]ethanoylamino]-3-methyl-butanoyl]amino]-3-oxidanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-sulfanyl-propanoic acid Openeye Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-sulfanyl-propanoic acid CAS Name: (2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2,6-diamino-1-oxohexyl]amino]-1-oxoethyl]amino]-3-methyl-1-oxobutyl]amino]-3-hydroxy-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxopentyl]amino]-3-mercaptopropanoic acid IUPAC Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid Traditional Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]prolyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-mercapto-propionic acid Formula: C84H138N26O26S2 MolecularWeight: 1992.28312

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CS)C(=O)O)NC(=O)CNC(=O)C(CCCCN)N.CC(C)C(C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CS)C(=O)O)NC(=O)CNC(=O)C(CCCCN)N

Isomeric SMILES

CC(C)[C@@H](C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)N.CC(C)[C@@H](C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)N

InChI

InChI=1S/2C42H69N13O13S/c2*1-22(2)33(54-32(59)18-48-34(60)25(44)7-3-4-14-43)39(65)52-29(20-57)40(66)55-16-6-9-31(55)38(64)51-28(19-56)37(63)50-27(17-23-10-12-24(58)13-11-23)36(62)49-26(8-5-15-47-42(45)46)35(61)53-30(21-69)41(67)68/h2*10-13,22,25-31,33,56-58,69H,3-9,14-21,43-44H2,1-2H3,(H,48,60)(H,49,62)(H,50,63)(H,51,64)(H,52,65)(H,53,61)(H,54,59)(H,67,68)(H4,45,46,47)/t2*25-,26-,27-,28-,29-,30-,31-,33-/m00/s1