(4-methylphenyl)methyl N-[(3R,6S,9R,12S,15R,19S,21R)-3-[(2S)-butan-2-yl]-9-[[(1S,2S)-2-nitrocyclopropyl]methyl]-2,5,8,11,14,18-hexakis(oxidanylidene)-6,12-bis[(1R)-1-phenylethyl]-21-[(Z)-prop-1-enyl]-1,4,7,10,13,17-hexazabicyclo[17.3.0]docosan-15-yl]carbamate

Systemtic Name: (4-methylphenyl)methyl N-[(3R,6S,9R,12S,15R,19S,21R)-3-[(2S)-butan-2-yl]-9-[[(1S,2S)-2-nitrocyclopropyl]methyl]-2,5,8,11,14,18-hexakis(oxidanylidene)-6,12-bis[(1R)-1-phenylethyl]-21-[(Z)-prop-1-enyl]-1,4,7,10,13,17-hexazabicyclo[17.3.0]docosan-15-yl]carbamate Openeye Name: p-tolylmethyl N-[(3R,6S,9R,12S,15R,19S,21R)-3-[(1S)-1-methylpropyl]-9-[[(1S,2S)-2-nitrocyclopropyl]methyl]-2,5,8,11,14,18-hexaoxo-6,12-bis[(1R)-1-phenylethyl]-21-[(Z)-prop-1-enyl]-1,4,7,10,13,17-hexazabicyclo[17.3.0]docosan-15-yl]carbamate CAS Name: N-[(3R,6S,9R,12S,15R,19S,21R)-3-[(2S)-butan-2-yl]-9-[[(1S,2S)-2-nitrocyclopropyl]methyl]-2,5,8,11,14,18-hexaoxo-6,12-bis[(1R)-1-phenylethyl]-21-[(Z)-prop-1-enyl]-1,4,7,10,13,17-hexazabicyclo[17.3.0]docosan-15-yl]carbamic acid (4-methylphenyl)methyl ester IUPAC Name: (4-methylphenyl)methyl N-[(3R,6S,9R,12S,15R,19S,21R)-3-[(2S)-butan-2-yl]-9-[[(1S,2S)-2-nitrocyclopropyl]methyl]-2,5,8,11,14,18-hexaoxo-6,12-bis[(1R)-1-phenylethyl]-21-[(Z)-prop-1-enyl]-1,4,7,10,13,17-hexazabicyclo[17.3.0]docosan-15-yl]carbamate Traditional Name: N-[(3R,6S,9R,12S,15R,19S,21R)-2,5,8,11,14,18-hexaketo-3-[(1S)-1-methylpropyl]-9-[[(1S,2S)-2-nitrocyclopropyl]methyl]-6,12-bis[(1R)-1-phenylethyl]-21-[(Z)-prop-1-enyl]-1,4,7,10,13,17-hexazabicyclo[17.3.0]docosan-15-yl]carbamic acid (4-methylbenzyl) ester Formula: C52H66N8O10 MolecularWeight: 963.12804

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1C(=O)N2CC(CC2C(=O)NCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)C3=CC=CC=C3)CC4CC4[N+](=O)[O-])C(C)C5=CC=CC=C5)NC(=O)OCC6=CC=C(C=C6)C)C=CC

Isomeric SMILES

CC[C@H](C)[C@@H]1C(=O)N2C[C@H](C[C@H]2C(=O)NC[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)[C@H](C)C3=CC=CC=C3)C[C@H]4C[C@@H]4[N+](=O)[O-])[C@H](C)C5=CC=CC=C5)NC(=O)OCC6=CC=C(C=C6)C)/C=C\C

InChI

InChI=1S/C52H66N8O10/c1-7-15-35-24-42-48(63)53-27-40(55-52(67)70-29-34-22-20-30(3)21-23-34)47(62)58-44(32(5)36-16-11-9-12-17-36)49(64)54-39(25-38-26-41(38)60(68)69)46(61)57-45(33(6)37-18-13-10-14-19-37)50(65)56-43(31(4)8-2)51(66)59(42)28-35/h7,9-23,31-33,35,38-45H,8,24-29H2,1-6H3,(H,53,63)(H,54,64)(H,55,67)(H,56,65)(H,57,61)(H,58,62)/b15-7-/t31-,32+,33+,35-,38-,39+,40+,41-,42-,43+,44-,45-/m0/s1