tert-butyl 2-[3,6,9,12,15-pentakis(azanyl)-10-[2-(2-azanylpyrimidin-4-yl)ethyl]-7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2,5,8,11,14-pentakis(oxidanylidene)-4-(phenylmethyl)cyclopentadecyl]ethanoate

Systemtic Name: tert-butyl 2-[3,6,9,12,15-pentakis(azanyl)-10-[2-(2-azanylpyrimidin-4-yl)ethyl]-7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2,5,8,11,14-pentakis(oxidanylidene)-4-(phenylmethyl)cyclopentadecyl]ethanoate Openeye Name: tert-butyl 2-[3,6,9,12,15-pentaamino-10-[2-(2-aminopyrimidin-4-yl)ethyl]-4-benzyl-7-[4-(tert-butoxycarbonylamino)butyl]-2,5,8,11,14-pentaoxo-cyclopentadecyl]acetate CAS Name: 2-[3,6,9,12,15-pentaamino-10-[2-(2-amino-4-pyrimidinyl)ethyl]-7-[4-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]butyl]-2,5,8,11,14-pentaoxo-4-(phenylmethyl)cyclopentadecyl]acetic acid tert-butyl ester IUPAC Name: tert-butyl 2-[3,6,9,12,15-pentaamino-10-[2-(2-aminopyrimidin-4-yl)ethyl]-4-benzyl-7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2,5,8,11,14-pentaoxocyclopentadecyl]acetate Traditional Name: 2-[3,6,9,12,15-pentaamino-10-[2-(2-aminopyrimidin-4-yl)ethyl]-4-benzyl-7-[4-(tert-butoxycarbonylamino)butyl]-2,5,8,11,14-pentaketo-cyclopentadecyl]acetic acid tert-butyl ester Formula: C43H65N9O9 MolecularWeight: 852.0311

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)CC1C(C(=O)CC(C(=O)C(C(C(=O)C(C(C(=O)C(C(C1=O)N)CC2=CC=CC=C2)N)CCCCNC(=O)OC(C)(C)C)N)CCC3=NC(=NC=C3)N)N)N

Isomeric SMILES

CC(C)(C)OC(=O)CC1C(C(=O)CC(C(=O)C(C(C(=O)C(C(C(=O)C(C(C1=O)N)CC2=CC=CC=C2)N)CCCCNC(=O)OC(C)(C)C)N)CCC3=NC(=NC=C3)N)N)N

InChI

InChI=1S/C43H65N9O9/c1-42(2,3)60-31(54)21-28-32(45)30(53)22-29(44)36(55)26(16-15-24-17-19-50-40(49)52-24)34(47)37(56)25(14-10-11-18-51-41(59)61-43(4,5)6)33(46)38(57)27(35(48)39(28)58)20-23-12-8-7-9-13-23/h7-9,12-13,17,19,25-29,32-35H,10-11,14-16,18,20-22,44-48H2,1-6H3,(H,51,59)(H2,49,50,52)