methyl 4-[(3R,5S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazin-2-ylcarbonylamino)ethanoyl]amino]-3,3-dimethyl-butanoyl]-5-[[(3S)-1-(cyclopropylamino)-1,2-bis(oxidanylidene)hexan-3-yl]carbamoyl]pyrrolidin-3-yl]oxybenzoate

Systemtic Name: methyl 4-[(3R,5S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazin-2-ylcarbonylamino)ethanoyl]amino]-3,3-dimethyl-butanoyl]-5-[[(3S)-1-(cyclopropylamino)-1,2-bis(oxidanylidene)hexan-3-yl]carbamoyl]pyrrolidin-3-yl]oxybenzoate Openeye Name: methyl 4-[(3R,5S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethyl-butanoyl]-5-[[(1S)-1-[2-(cyclopropylamino)-2-oxo-acetyl]butyl]carbamoyl]pyrrolidin-3-yl]oxybenzoate CAS Name: 4-[[(3R,5S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-1-oxo-2-[[oxo(2-pyrazinyl)methyl]amino]ethyl]amino]-3,3-dimethyl-1-oxobutyl]-5-[[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]-oxomethyl]-3-pyrrolidinyl]oxy]benzoic acid methyl ester IUPAC Name: methyl 4-[(3R,5S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]oxybenzoate Traditional Name: 4-[(3R,5S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazinoylamino)acetyl]amino]-3,3-dimethyl-butanoyl]-5-[[(1S)-1-[2-(cyclopropylamino)-2-keto-acetyl]butyl]carbamoyl]pyrrolidin-3-yl]oxybenzoic acid methyl ester Formula: C41H55N7O9 MolecularWeight: 789.9169

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C(=O)C(=O)NC1CC1)NC(=O)C2CC(CN2C(=O)C(C(C)(C)C)NC(=O)C(C3CCCCC3)NC(=O)C4=NC=CN=C4)OC5=CC=C(C=C5)C(=O)OC

Isomeric SMILES

CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C3CCCCC3)NC(=O)C4=NC=CN=C4)OC5=CC=C(C=C5)C(=O)OC

InChI

InChI=1S/C41H55N7O9/c1-6-10-29(33(49)38(53)44-26-15-16-26)45-36(51)31-21-28(57-27-17-13-25(14-18-27)40(55)56-5)23-48(31)39(54)34(41(2,3)4)47-37(52)32(24-11-8-7-9-12-24)46-35(50)30-22-42-19-20-43-30/h13-14,17-20,22,24,26,28-29,31-32,34H,6-12,15-16,21,23H2,1-5H3,(H,44,53)(H,45,51)(H,46,50)(H,47,52)/t28-,29+,31+,32+,34-/m1/s1