bromanylethane; [3-formamido-2-(phenylmethyl)-9-(3-phenylpropyl)-4b,8a-dihydro-4aH-pyrido[3,4-b]indol-1-yl] (2S)-2-azanyl-3-phenyl-propanoate

Systemtic Name: bromanylethane; [3-formamido-2-(phenylmethyl)-9-(3-phenylpropyl)-4b,8a-dihydro-4aH-pyrido[3,4-b]indol-1-yl] (2S)-2-azanyl-3-phenyl-propanoate Openeye Name: [2-benzyl-3-formamido-9-(3-phenylpropyl)-4b,8a-dihydro-4aH-pyrido[3,4-b]indol-1-yl] (2S)-2-amino-3-phenyl-propanoate; bromoethane CAS Name: (2S)-2-amino-3-phenylpropanoic acid [3-formamido-2-(phenylmethyl)-9-(3-phenylpropyl)-4b,8a-dihydro-4aH-pyrido[3,4-b]indol-1-yl] ester; bromoethane IUPAC Name: [2-benzyl-3-formamido-9-(3-phenylpropyl)-4b,8a-dihydro-4aH-pyrido[3,4-b]indol-1-yl] (2S)-2-amino-3-phenylpropanoate; bromoethane Traditional Name: (2S)-2-amino-3-phenyl-propionic acid [2-benzyl-3-formamido-9-(3-phenylpropyl)-4b,8a-dihydro-4aH-$b-carbolin-1-yl] ester; bromoethane Formula: C39H43BrN4O3 MolecularWeight: 695.68772

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Descriptors Computed from Structure

Canonical SMILES:

CCBr.C1=CC=C(C=C1)CCCN2C3C=CC=CC3C4C2=C(N(C(=C4)NC=O)CC5=CC=CC=C5)OC(=O)C(CC6=CC=CC=C6)N

Isomeric SMILES

CCBr.C1=CC=C(C=C1)CCCN2C3C=CC=CC3C4C2=C(N(C(=C4)NC=O)CC5=CC=CC=C5)OC(=O)[C@H](CC6=CC=CC=C6)N

InChI

InChI=1S/C37H38N4O3.C2H5Br/c38-32(23-28-15-6-2-7-16-28)37(43)44-36-35-31(24-34(39-26-42)41(36)25-29-17-8-3-9-18-29)30-20-10-11-21-33(30)40(35)22-12-19-27-13-4-1-5-14-27;1-2-3/h1-11,13-18,20-21,24,26,30-33H,12,19,22-23,25,38H2,(H,39,42);2H2,1H3/t30?,31?,32-,33?;/m0./s1