N-[(6aS)-3-[[6-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]-4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutanamide

C54H59N7O8 — CID 130336566

About N-[(6aS)-3-[[6-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]-4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutanamide

N-[(6aS)-3-[[6-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]-4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutanamide (PubChem CID 130336566) has the molecular formula C54H59N7O8 and a molecular weight of 934.11 g/mol. Its IUPAC name is N-[(6aS)-3-[[6-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]-4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[(6aS)-3-[[6-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]-4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutanamide
• PubChem CID: 130336566
• Molecular Formula: C54H59N7O8
• Molecular Weight: 934.11 g/mol
• Exact Mass: 933.44
• IUPAC Name: N-[(6aS)-3-[[6-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]-4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutanamide
• SMILES: COc1cc2c(cc1OCc1cccc(COc3cc4c(cc3OC)C(=O)N3Cc5cc(NC(=O)C(C)(C)CCOC(C)(C)CCN)ccc5C[C@H]3C=N4)n1)N=C[C@@H]1Cc3ccccc3CN1C2=O
• InChI: InChI=1S/C54H59N7O8/c1-53(2,17-19-69-54(3,4)16-18-55)52(64)59-37-15-14-34-22-41-28-57-45-26-49(47(66-6)24-43(45)51(63)61(41)30-36(34)20-37)68-32-39-13-9-12-38(58-39)31-67-48-25-44-42(23-46(48)65-5)50(62)60-29-35-11-8-7-10-33(35)21-40(60)27-56-44/h7-15,20,23-28,40-41H,16-19,21-22,29-32,55H2,1-6H3,(H,59,64)/t40-,41-/m0/s1
• InChIKey: WGZBPEHJSGBDGQ-YATWDLPUSA-N
• XLogP: 8.32
• TPSA: 179.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.11
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[(6aS)-3-[[6-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]-4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutanamide?

The IUPAC name of N-[(6aS)-3-[[6-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]-4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutanamide (CID 130336566) is N-[(6aS)-3-[[6-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]-4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutanamide.

What is the SMILES notation for N-[(6aS)-3-[[6-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]-4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutanamide?

The canonical SMILES for N-[(6aS)-3-[[6-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]-4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutanamide is COc1cc2c(cc1OCc1cccc(COc3cc4c(cc3OC)C(=O)N3Cc5cc(NC(=O)C(C)(C)CCOC(C)(C)CCN)ccc5C[C@H]3C=N4)n1)N=C[C@@H]1Cc3ccccc3CN1C2=O.

What is the InChIKey of N-[(6aS)-3-[[6-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]-4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutanamide?

The InChIKey is WGZBPEHJSGBDGQ-YATWDLPUSA-N. The full InChI is InChI=1S/C54H59N7O8/c1-53(2,17-19-69-54(3,4)16-18-55)52(64)59-37-15-14-34-22-41-28-57-45-26-49(47(66-6)24-43(45)51(63)61(41)30-36(34)20-37)68-32-39-13-9-12-38(58-39)31-67-48-25-44-42(23-46(48)65-5)50(62)60-29-35-11-8-7-10-33(35)21-40(60)27-56-44/h7-15,20,23-28,40-41H,16-19,21-22,29-32,55H2,1-6H3,(H,59,64)/t40-,41-/m0/s1.

What are the key properties of N-[(6aS)-3-[[6-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]-4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutanamide?

N-[(6aS)-3-[[6-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]-4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutanamide has a molecular weight of 934.11 g/mol, XLogP of 8.32, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6aS)-3-[[6-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]-4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutanamide is sourced from PubChem (CID 130336566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).