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

Systemtic Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-1-[2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-azanyl-2-[[(2R)-2-[[(2R)-2-[[(2S)-2,5-bis(azanyl)-5-oxidanylidene-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]carbonylamino]propanoyl]amino]-3-sulfanyl-propanoyl]amino]ethanoyl]pyrrolidin-2-yl]carbonylamino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-sulfanyl-propanoic acid Openeye Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2,5-diamino-5-oxo-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-oxo-butanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanyl-propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-sulfanyl-propanoic acid CAS Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[[(2S)-1-[2-[[(2R)-2-[[(2S)-2-[[[(2S)-1-[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2,5-diamino-1,5-dioxopentyl]amino]-3-mercapto-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]amino]-1,4-dioxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]amino]-1-oxoethyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-mercaptopropanoic acid IUPAC Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid Traditional Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2,5-diamino-5-keto-pentanoyl]amino]-3-mercapto-propanoyl]amino]-3-mercapto-propanoyl]amino]-4-keto-butanoyl]prolyl]amino]propanoyl]amino]-3-mercapto-propanoyl]amino]acetyl]prolyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-mercapto-propionic acid Formula: C54H84N16O18S4 MolecularWeight: 1373.60116

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC(CS)C(=O)NCC(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CO)C(=O)NC(CS)C(=O)O)NC(=O)C3CCCN3C(=O)C(CC(=O)N)NC(=O)C(CS)NC(=O)C(CS)NC(=O)C(CCC(=O)N)N

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CS)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)N)N

InChI

InChI=1S/C54H84N16O18S4/c1-26(60-51(84)39-8-5-17-70(39)53(86)32(19-41(58)74)63-49(82)36(24-91)67-50(83)35(23-90)66-44(77)29(56)13-14-40(57)73)43(76)65-34(22-89)45(78)59-20-42(75)69-16-4-7-38(69)52(85)61-30(6-2-3-15-55)46(79)62-31(18-27-9-11-28(72)12-10-27)47(80)64-33(21-71)48(81)68-37(25-92)54(87)88/h9-12,26,29-39,71-72,89-92H,2-8,13-25,55-56H2,1H3,(H2,57,73)(H2,58,74)(H,59,78)(H,60,84)(H,61,85)(H,62,79)(H,63,82)(H,64,80)(H,65,76)(H,66,77)(H,67,83)(H,68,81)(H,87,88)/t26-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-/m0/s1