(2S)-2-[[(2S)-1-[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxidanylidene-pentanoyl]pyrrolidin-2-yl]carbonylamino]pentanedioic acid

Systemtic Name: (2S)-2-[[(2S)-1-[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxidanylidene-pentanoyl]pyrrolidin-2-yl]carbonylamino]pentanedioic acid Openeye Name: (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxo-pentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid CAS Name: (2S)-2-[[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diamino-1-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxohexyl]amino]-4-methyl-1-oxopentyl]amino]-1,5-dioxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]pentanedioic acid IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid Traditional Name: (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-5-keto-pentanoyl]prolyl]amino]glutaric acid Formula: C42H68N10O12 MolecularWeight: 905.04912

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CCC(=O)N)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CCCCN)N

Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CCCCN)N

InChI

InChI=1S/C42H68N10O12/c1-24(2)22-31(38(59)48-29(15-17-34(46)54)41(62)52-21-7-10-33(52)40(61)49-30(42(63)64)16-18-35(55)56)51-37(58)28(9-4-6-20-44)47-39(60)32(23-25-11-13-26(53)14-12-25)50-36(57)27(45)8-3-5-19-43/h11-14,24,27-33,53H,3-10,15-23,43-45H2,1-2H3,(H2,46,54)(H,47,60)(H,48,59)(H,49,61)(H,50,57)(H,51,58)(H,55,56)(H,63,64)/t27-,28-,29-,30-,31-,32-,33-/m0/s1