2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]-5-oxidanylidene-5-prop-2-enoxy-pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]ethanoic acid

Systemtic Name: 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]-5-oxidanylidene-5-prop-2-enoxy-pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]ethanoic acid Openeye Name: 2-[[(2S)-2-[[(2S)-5-allyloxy-2-[[(2S)-6-(allyloxycarbonylamino)-2-[[(2S)-2-amino-3-(4-tert-butoxyphenyl)propanoyl]amino]hexanoyl]amino]-5-oxo-pentanoyl]amino]-6-(tert-butoxycarbonylamino)hexanoyl]amino]acetic acid CAS Name: 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropyl]amino]-1-oxo-6-[[oxo(prop-2-enoxy)methyl]amino]hexyl]amino]-1,5-dioxo-5-prop-2-enoxypentyl]amino]-6-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxohexyl]amino]acetic acid IUPAC Name: 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]-5-oxo-5-prop-2-enoxypentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetic acid Traditional Name: 2-[[(2S)-2-[[(2S)-5-allyloxy-2-[[(2S)-6-(allyloxycarbonylamino)-2-[[(2S)-2-amino-3-(4-tert-butoxyphenyl)propanoyl]amino]hexanoyl]amino]-5-keto-pentanoyl]amino]-6-(tert-butoxycarbonylamino)hexanoyl]amino]acetic acid Formula: C44H69N7O13 MolecularWeight: 904.05776

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC1=CC=C(C=C1)CC(C(=O)NC(CCCCNC(=O)OCC=C)C(=O)NC(CCC(=O)OCC=C)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)NCC(=O)O)N

Isomeric SMILES

CC(C)(C)OC1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CCCCNC(=O)OCC=C)C(=O)N[C@@H](CCC(=O)OCC=C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)NCC(=O)O)N

InChI

InChI=1S/C44H69N7O13/c1-9-25-61-36(54)22-21-34(40(58)50-32(38(56)48-28-35(52)53)15-11-14-24-47-42(60)64-44(6,7)8)51-39(57)33(16-12-13-23-46-41(59)62-26-10-2)49-37(55)31(45)27-29-17-19-30(20-18-29)63-43(3,4)5/h9-10,17-20,31-34H,1-2,11-16,21-28,45H2,3-8H3,(H,46,59)(H,47,60)(H,48,56)(H,49,55)(H,50,58)(H,51,57)(H,52,53)/t31-,32-,33-,34-/m0/s1