2-[[(2S)-2-[[(2S)-1-[2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-azanylpropanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]-3-oxidanyl-propanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-pentanoyl]amino]ethanoyl]pyrrolidin-2-yl]carbonylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethanoic acid

Systemtic Name: 2-[[(2S)-2-[[(2S)-1-[2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-azanylpropanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]-3-oxidanyl-propanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-pentanoyl]amino]ethanoyl]pyrrolidin-2-yl]carbonylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethanoic acid Openeye Name: 2-[[(2S)-2-[[(2S)-1-[2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid CAS Name: 2-[[(2S)-2-[[[(2S)-1-[2-[[(2S,3S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[[(2S)-1-[[(2S)-1-[(2S)-2-amino-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-methyl-1-oxopentyl]amino]-1-oxoethyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]acetic acid IUPAC Name: 2-[[(2S)-2-[[(2S)-1-[2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid Traditional Name: 2-[[(2S)-2-[[(2S)-1-[2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-aminopropanoyl]prolyl]prolyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]prolyl]amino]-3-methyl-pentanoyl]amino]acetyl]prolyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid Formula: C45H69N13O13 MolecularWeight: 1000.10866

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NCC(=O)N1CCCC1C(=O)NC(CC2=CN=CN2)C(=O)NCC(=O)O)NC(=O)C3CCCN3C(=O)C(C)NC(=O)C(CO)NC(=O)C4CCCN4C(=O)C5CCCN5C(=O)C(C)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CN=CN2)C(=O)NCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]4CCCN4C(=O)[C@@H]5CCCN5C(=O)[C@H](C)N

InChI

InChI=1S/C45H69N13O13/c1-5-24(2)36(42(68)48-20-34(60)55-14-6-10-30(55)39(65)52-28(18-27-19-47-23-50-27)37(63)49-21-35(61)62)54-41(67)32-12-7-15-56(32)44(70)26(4)51-38(64)29(22-59)53-40(66)31-11-8-16-57(31)45(71)33-13-9-17-58(33)43(69)25(3)46/h19,23-26,28-33,36,59H,5-18,20-22,46H2,1-4H3,(H,47,50)(H,48,68)(H,49,63)(H,51,64)(H,52,65)(H,53,66)(H,54,67)(H,61,62)/t24-,25-,26-,28-,29-,30-,31-,32-,33-,36-/m0/s1