[(3R,5S)-5-[[1-(cyclobutylamino)-1,2-bis(oxidanylidene)hexan-3-yl]carbamoyl]-1-[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazin-2-ylcarbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

Systemtic Name: [(3R,5S)-5-[[1-(cyclobutylamino)-1,2-bis(oxidanylidene)hexan-3-yl]carbamoyl]-1-[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazin-2-ylcarbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate Openeye Name: [(3R,5S)-5-[1-[2-(cyclobutylamino)-2-oxo-acetyl]butylcarbamoyl]-1-[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate CAS Name: 3,4-dihydro-1H-isoquinoline-2-carboxylic acid [(3R,5S)-5-[[[1-(cyclobutylamino)-1,2-dioxohexan-3-yl]amino]-oxomethyl]-1-[(2R)-3-methyl-2-[[(2R)-3-methyl-1-oxo-2-[[oxo(2-pyrazinyl)methyl]amino]butyl]amino]-1-oxobutyl]-3-pyrrolidinyl] ester IUPAC Name: [(3R,5S)-5-[[1-(cyclobutylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate Traditional Name: 3,4-dihydro-1H-isoquinoline-2-carboxylic acid [(3R,5S)-5-[1-[2-(cyclobutylamino)-2-keto-acetyl]butylcarbamoyl]-1-[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazinoylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] ester Formula: C40H54N8O8 MolecularWeight: 774.90556

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C(=O)C(=O)NC1CCC1)NC(=O)C2CC(CN2C(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C3=NC=CN=C3)OC(=O)N4CCC5=CC=CC=C5C4

Isomeric SMILES

CCCC(C(=O)C(=O)NC1CCC1)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)C3=NC=CN=C3)OC(=O)N4CCC5=CC=CC=C5C4

InChI

InChI=1S/C40H54N8O8/c1-6-10-29(34(49)38(53)43-27-13-9-14-27)44-36(51)31-19-28(56-40(55)47-18-15-25-11-7-8-12-26(25)21-47)22-48(31)39(54)33(24(4)5)46-37(52)32(23(2)3)45-35(50)30-20-41-16-17-42-30/h7-8,11-12,16-17,20,23-24,27-29,31-33H,6,9-10,13-15,18-19,21-22H2,1-5H3,(H,43,53)(H,44,51)(H,45,50)(H,46,52)/t28-,29?,31+,32-,33-/m1/s1