dimethyl 2,4-diethyl-2,4-bis[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]-3-oxopentanedioate

C67H80F2N4O11 — CID 118622709

About dimethyl 2,4-diethyl-2,4-bis[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]-3-oxopentanedioate

dimethyl 2,4-diethyl-2,4-bis[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]-3-oxopentanedioate (PubChem CID 118622709) has the molecular formula C67H80F2N4O11 and a molecular weight of 1155.39 g/mol. Its IUPAC name is dimethyl 2,4-diethyl-2,4-bis[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]-3-oxopentanedioate.

Molecular Properties

• Compound Name: dimethyl 2,4-diethyl-2,4-bis[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]-3-oxopentanedioate
• PubChem CID: 118622709
• Molecular Formula: C67H80F2N4O11
• Molecular Weight: 1155.39 g/mol
• Exact Mass: 1154.58
• IUPAC Name: dimethyl 2,4-diethyl-2,4-bis[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]-3-oxopentanedioate
• SMILES: CCC(C(=O)OC)(C(=O)C(CC)(C(=O)OC)C1CC(C(=O)N2CCc3cc(COC)ccc3[C@@H]2C(=O)Nc2cc(F)c3c(c2)CCC3(C)C)C1)C1CC(C(=O)N2CCc3cc(COC)ccc3[C@@H]2C(=O)Nc2cc(F)c3c(c2)CCC3(C)C)C1
• InChI: InChI=1S/C67H80F2N4O11/c1-11-66(62(79)83-9,45-27-43(28-45)59(76)72-23-19-39-25-37(35-81-7)13-15-49(39)55(72)57(74)70-47-31-41-17-21-64(3,4)53(41)51(68)33-47)61(78)67(12-2,63(80)84-10)46-29-44(30-46)60(77)73-24-20-40-26-38(36-82-8)14-16-50(40)56(73)58(75)71-48-32-42-18-22-65(5,6)54(42)52(69)34-48/h13-16,25-26,31-34,43-46,55-56H,11-12,17-24,27-30,35-36H2,1-10H3,(H,70,74)(H,71,75)/t43?,44?,45?,46?,55-,56-,66?,67?/m1/s1
• InChIKey: DUMYJNJZJHCLEB-GAZMJBEKSA-N
• XLogP: 10.29
• TPSA: 186.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.39
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,4-diethyl-2,4-bis[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]-3-oxopentanedioate?

The IUPAC name of dimethyl 2,4-diethyl-2,4-bis[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]-3-oxopentanedioate (CID 118622709) is dimethyl 2,4-diethyl-2,4-bis[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]-3-oxopentanedioate.

What is the SMILES notation for dimethyl 2,4-diethyl-2,4-bis[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]-3-oxopentanedioate?

The canonical SMILES for dimethyl 2,4-diethyl-2,4-bis[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]-3-oxopentanedioate is CCC(C(=O)OC)(C(=O)C(CC)(C(=O)OC)C1CC(C(=O)N2CCc3cc(COC)ccc3[C@@H]2C(=O)Nc2cc(F)c3c(c2)CCC3(C)C)C1)C1CC(C(=O)N2CCc3cc(COC)ccc3[C@@H]2C(=O)Nc2cc(F)c3c(c2)CCC3(C)C)C1.

What is the InChIKey of dimethyl 2,4-diethyl-2,4-bis[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]-3-oxopentanedioate?

The InChIKey is DUMYJNJZJHCLEB-GAZMJBEKSA-N. The full InChI is InChI=1S/C67H80F2N4O11/c1-11-66(62(79)83-9,45-27-43(28-45)59(76)72-23-19-39-25-37(35-81-7)13-15-49(39)55(72)57(74)70-47-31-41-17-21-64(3,4)53(41)51(68)33-47)61(78)67(12-2,63(80)84-10)46-29-44(30-46)60(77)73-24-20-40-26-38(36-82-8)14-16-50(40)56(73)58(75)71-48-32-42-18-22-65(5,6)54(42)52(69)34-48/h13-16,25-26,31-34,43-46,55-56H,11-12,17-24,27-30,35-36H2,1-10H3,(H,70,74)(H,71,75)/t43?,44?,45?,46?,55-,56-,66?,67?/m1/s1.

What are the key properties of dimethyl 2,4-diethyl-2,4-bis[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]-3-oxopentanedioate?

dimethyl 2,4-diethyl-2,4-bis[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]-3-oxopentanedioate has a molecular weight of 1155.39 g/mol, XLogP of 10.29, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2,4-diethyl-2,4-bis[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]-3-oxopentanedioate is sourced from PubChem (CID 118622709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).