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

Systemtic Name: (2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S,3R)-2-[[(2S)-6-azanyl-2-[[(2S)-1-[(2S)-2,5-bis(azanyl)-5-oxidanylidene-pentanoyl]pyrrolidin-2-yl]carbonylamino]hexanoyl]amino]-3-oxidanyl-butanoyl]amino]hexanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-(4-hydroxyphenyl)propanoic acid Openeye Name: (2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2,5-diamino-5-oxo-pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-hydroxy-butanoyl]amino]hexanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid CAS Name: (2S)-2-[[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[[(2S)-1-[(2S)-2,5-diamino-1,5-dioxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxohexyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxohexyl]amino]-3-methyl-1-oxobutyl]amino]-3-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-(4-hydroxyphenyl)propanoic acid IUPAC Name: (2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid Traditional Name: (2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2,5-diamino-5-keto-pentanoyl]prolyl]amino]hexanoyl]amino]-3-hydroxy-butanoyl]amino]hexanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]prolyl]amino]-3-(4-hydroxyphenyl)propionic acid Formula: C51H84N12O13 MolecularWeight: 1073.28526

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C51H84N12O13/c1-6-29(4)41(50(74)63-26-12-16-38(63)46(70)58-36(51(75)76)27-31-17-19-32(65)20-18-31)60-47(71)40(28(2)3)59-43(67)35(14-8-10-24-53)57-48(72)42(30(5)64)61-44(68)34(13-7-9-23-52)56-45(69)37-15-11-25-62(37)49(73)33(54)21-22-39(55)66/h17-20,28-30,33-38,40-42,64-65H,6-16,21-27,52-54H2,1-5H3,(H2,55,66)(H,56,69)(H,57,72)(H,58,70)(H,59,67)(H,60,71)(H,61,68)(H,75,76)/t29-,30+,33-,34-,35-,36-,37-,38-,40-,41-,42-/m0/s1