[(1S,2R)-1-[[(2S,4S)-4-[6-[[(2S)-2-azanyl-3-methyl-butanoyl]amino]hexanoyloxy]-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-2-(phenylmethyl)pentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 6-[[(2S)-2-azanyl-3-methyl-butanoyl]amino]hexanoate

Systemtic Name: [(1S,2R)-1-[[(2S,4S)-4-[6-[[(2S)-2-azanyl-3-methyl-butanoyl]amino]hexanoyloxy]-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-2-(phenylmethyl)pentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 6-[[(2S)-2-azanyl-3-methyl-butanoyl]amino]hexanoate Openeye Name: [(1S,2R)-1-[[(2S,4S)-4-[6-[[(2S)-2-amino-3-methyl-butanoyl]amino]hexanoyloxy]-2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(3-pyridylmethyl)piperazin-1-yl]pentanoyl]amino]indan-2-yl] 6-[[(2S)-2-amino-3-methyl-butanoyl]amino]hexanoate CAS Name: 6-[[(2S)-2-amino-3-methyl-1-oxobutyl]amino]hexanoic acid [(1S,2R)-1-[[(2S,4S)-4-[6-[[(2S)-2-amino-3-methyl-1-oxobutyl]amino]-1-oxohexoxy]-5-[(2S)-2-[(tert-butylamino)-oxomethyl]-4-(3-pyridinylmethyl)-1-piperazinyl]-1-oxo-2-(phenylmethyl)pentyl]amino]-2,3-dihydro-1H-inden-2-yl] ester IUPAC Name: [(1S,2R)-1-[[(2S,4S)-4-[6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyloxy]-2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]pentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoate Traditional Name: 6-[[(2S)-2-amino-3-methyl-butanoyl]amino]hexanoic acid [(1S,2R)-1-[[(2S,4S)-4-[6-[[(2S)-2-amino-3-methyl-butanoyl]amino]hexanoyloxy]-2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(3-pyridylmethyl)piperazino]pentanoyl]amino]indan-2-yl] ester Formula: C58H87N9O8 MolecularWeight: 1038.36688

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)NCCCCCC(=O)OC1CC2=CC=CC=C2C1NC(=O)C(CC3=CC=CC=C3)CC(CN4CCN(CC4C(=O)NC(C)(C)C)CC5=CN=CC=C5)OC(=O)CCCCCNC(=O)C(C(C)C)N)N

Isomeric SMILES

CC(C)[C@@H](C(=O)NCCCCCC(=O)O[C@@H]1CC2=CC=CC=C2[C@@H]1NC(=O)[C@@H](CC3=CC=CC=C3)C[C@@H](CN4CCN(C[C@H]4C(=O)NC(C)(C)C)CC5=CN=CC=C5)OC(=O)CCCCCNC(=O)[C@H](C(C)C)N)N

InChI

InChI=1S/C58H87N9O8/c1-39(2)51(59)56(72)62-28-17-9-13-25-49(68)74-45(37-67-31-30-66(36-42-22-19-27-61-35-42)38-47(67)55(71)65-58(5,6)7)33-44(32-41-20-11-8-12-21-41)54(70)64-53-46-24-16-15-23-43(46)34-48(53)75-50(69)26-14-10-18-29-63-57(73)52(60)40(3)4/h8,11-12,15-16,19-24,27,35,39-40,44-45,47-48,51-53H,9-10,13-14,17-18,25-26,28-34,36-38,59-60H2,1-7H3,(H,62,72)(H,63,73)(H,64,70)(H,65,71)/t44-,45-,47-,48+,51-,52-,53-/m0/s1