tert-butyl 4-[(2S)-2-[[(2R)-3-[4-azanyl-3,5-bis(bromanyl)phenyl]-2-(4-phenylbutanoylamino)propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]piperazine-1-carboxylate

Systemtic Name: tert-butyl 4-[(2S)-2-[[(2R)-3-[4-azanyl-3,5-bis(bromanyl)phenyl]-2-(4-phenylbutanoylamino)propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]piperazine-1-carboxylate Openeye Name: tert-butyl 4-[(2S)-2-[[(2R)-3-(4-amino-3,5-dibromo-phenyl)-2-(4-phenylbutanoylamino)propanoyl]amino]-6-(benzyloxycarbonylamino)hexanoyl]piperazine-1-carboxylate CAS Name: 4-[(2S)-2-[[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-2-[(1-oxo-4-phenylbutyl)amino]propyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexyl]-1-piperazinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[(2S)-2-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-(4-phenylbutanoylamino)propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]piperazine-1-carboxylate Traditional Name: 4-[(2S)-2-[[(2R)-3-(4-amino-3,5-dibromo-phenyl)-2-(4-phenylbutanoylamino)propanoyl]amino]-6-(benzyloxycarbonylamino)hexanoyl]piperazine-1-carboxylic acid tert-butyl ester Formula: C42H54Br2N6O7 MolecularWeight: 914.72216

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCN(CC1)C(=O)C(CCCCNC(=O)OCC2=CC=CC=C2)NC(=O)C(CC3=CC(=C(C(=C3)Br)N)Br)NC(=O)CCCC4=CC=CC=C4

Isomeric SMILES

CC(C)(C)OC(=O)N1CCN(CC1)C(=O)[C@H](CCCCNC(=O)OCC2=CC=CC=C2)NC(=O)[C@@H](CC3=CC(=C(C(=C3)Br)N)Br)NC(=O)CCCC4=CC=CC=C4

InChI

InChI=1S/C42H54Br2N6O7/c1-42(2,3)57-41(55)50-23-21-49(22-24-50)39(53)34(18-10-11-20-46-40(54)56-28-30-15-8-5-9-16-30)48-38(52)35(27-31-25-32(43)37(45)33(44)26-31)47-36(51)19-12-17-29-13-6-4-7-14-29/h4-9,13-16,25-26,34-35H,10-12,17-24,27-28,45H2,1-3H3,(H,46,54)(H,47,51)(H,48,52)/t34-,35+/m0/s1