N-[1-methyl-5-[[4-[[1-methyl-2-[2-[4-[(2S)-2-sulfanylpropyl]piperazin-1-yl]ethylcarbamoyl]imidazol-4-yl]carbamoyl]phenyl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide

Systemtic Name: N-[1-methyl-5-[[4-[[1-methyl-2-[2-[4-[(2S)-2-sulfanylpropyl]piperazin-1-yl]ethylcarbamoyl]imidazol-4-yl]carbamoyl]phenyl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide Openeye Name: N-[1-methyl-5-[[4-[[1-methyl-2-[2-[4-[(2S)-2-sulfanylpropyl]piperazin-1-yl]ethylcarbamoyl]imidazol-4-yl]carbamoyl]phenyl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide CAS Name: N-[5-[[4-[[[2-[[2-[4-[(2S)-2-mercaptopropyl]-1-piperazinyl]ethylamino]-oxomethyl]-1-methyl-4-imidazolyl]amino]-oxomethyl]anilino]-oxomethyl]-1-methyl-3-pyrrolyl]-3-isoquinolinecarboxamide IUPAC Name: N-[1-methyl-5-[[4-[[1-methyl-2-[2-[4-[(2S)-2-sulfanylpropyl]piperazin-1-yl]ethylcarbamoyl]imidazol-4-yl]carbamoyl]phenyl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide Traditional Name: N-[5-[[4-[[2-[2-[4-[(2S)-2-mercaptopropyl]piperazino]ethylcarbamoyl]-1-methyl-imidazol-4-yl]carbamoyl]phenyl]carbamoyl]-1-methyl-pyrrol-3-yl]isoquinoline-3-carboxamide Formula: C37H42N10O4S MolecularWeight: 722.85898

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Descriptors Computed from Structure

Canonical SMILES:

CC(CN1CCN(CC1)CCNC(=O)C2=NC(=CN2C)NC(=O)C3=CC=C(C=C3)NC(=O)C4=CC(=CN4C)NC(=O)C5=CC6=CC=CC=C6C=N5)S

Isomeric SMILES

C[C@@H](CN1CCN(CC1)CCNC(=O)C2=NC(=CN2C)NC(=O)C3=CC=C(C=C3)NC(=O)C4=CC(=CN4C)NC(=O)C5=CC6=CC=CC=C6C=N5)S

InChI

InChI=1S/C37H42N10O4S/c1-24(52)21-47-16-14-46(15-17-47)13-12-38-37(51)33-42-32(23-45(33)3)43-34(48)25-8-10-28(11-9-25)40-36(50)31-19-29(22-44(31)2)41-35(49)30-18-26-6-4-5-7-27(26)20-39-30/h4-11,18-20,22-24,52H,12-17,21H2,1-3H3,(H,38,51)(H,40,50)(H,41,49)(H,43,48)/t24-/m0/s1