N-[8-butan-2-yl-9-methoxy-11-[2-[1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-2,5,6-trimethyl-4,11-dioxoundecan-3-yl]-3-methyl-2-(methylamino)but-3-enamide

C42H70N4O6 — CID 123582658

About N-[8-butan-2-yl-9-methoxy-11-[2-[1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-2,5,6-trimethyl-4,11-dioxoundecan-3-yl]-3-methyl-2-(methylamino)but-3-enamide

N-[8-butan-2-yl-9-methoxy-11-[2-[1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-2,5,6-trimethyl-4,11-dioxoundecan-3-yl]-3-methyl-2-(methylamino)but-3-enamide (PubChem CID 123582658) has the molecular formula C42H70N4O6 and a molecular weight of 727.04 g/mol. Its IUPAC name is N-[8-butan-2-yl-9-methoxy-11-[2-[1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-2,5,6-trimethyl-4,11-dioxoundecan-3-yl]-3-methyl-2-(methylamino)but-3-enamide.

Molecular Properties

• Compound Name: N-[8-butan-2-yl-9-methoxy-11-[2-[1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-2,5,6-trimethyl-4,11-dioxoundecan-3-yl]-3-methyl-2-(methylamino)but-3-enamide
• PubChem CID: 123582658
• Molecular Formula: C42H70N4O6
• Molecular Weight: 727.04 g/mol
• Exact Mass: 726.53
• IUPAC Name: N-[8-butan-2-yl-9-methoxy-11-[2-[1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-2,5,6-trimethyl-4,11-dioxoundecan-3-yl]-3-methyl-2-(methylamino)but-3-enamide
• SMILES: C=C(C)C(NC)C(=O)NC(C(=O)C(C)C(C)CC(C(C)CC)C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NCCc1ccccc1)OC)C(C)C
• InChI: InChI=1S/C42H70N4O6/c1-13-28(6)33(24-29(7)30(8)39(48)37(26(2)3)45-42(50)38(43-10)27(4)5)35(51-11)25-36(47)46-23-17-20-34(46)40(52-12)31(9)41(49)44-22-21-32-18-15-14-16-19-32/h14-16,18-19,26,28-31,33-35,37-38,40,43H,4,13,17,20-25H2,1-3,5-12H3,(H,44,49)(H,45,50)
• InChIKey: SUZYSIAHNFOHPD-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.04
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[8-butan-2-yl-9-methoxy-11-[2-[1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-2,5,6-trimethyl-4,11-dioxoundecan-3-yl]-3-methyl-2-(methylamino)but-3-enamide?

The IUPAC name of N-[8-butan-2-yl-9-methoxy-11-[2-[1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-2,5,6-trimethyl-4,11-dioxoundecan-3-yl]-3-methyl-2-(methylamino)but-3-enamide (CID 123582658) is N-[8-butan-2-yl-9-methoxy-11-[2-[1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-2,5,6-trimethyl-4,11-dioxoundecan-3-yl]-3-methyl-2-(methylamino)but-3-enamide.

What is the SMILES notation for N-[8-butan-2-yl-9-methoxy-11-[2-[1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-2,5,6-trimethyl-4,11-dioxoundecan-3-yl]-3-methyl-2-(methylamino)but-3-enamide?

The canonical SMILES for N-[8-butan-2-yl-9-methoxy-11-[2-[1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-2,5,6-trimethyl-4,11-dioxoundecan-3-yl]-3-methyl-2-(methylamino)but-3-enamide is C=C(C)C(NC)C(=O)NC(C(=O)C(C)C(C)CC(C(C)CC)C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NCCc1ccccc1)OC)C(C)C.

What is the InChIKey of N-[8-butan-2-yl-9-methoxy-11-[2-[1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-2,5,6-trimethyl-4,11-dioxoundecan-3-yl]-3-methyl-2-(methylamino)but-3-enamide?

The InChIKey is SUZYSIAHNFOHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H70N4O6/c1-13-28(6)33(24-29(7)30(8)39(48)37(26(2)3)45-42(50)38(43-10)27(4)5)35(51-11)25-36(47)46-23-17-20-34(46)40(52-12)31(9)41(49)44-22-21-32-18-15-14-16-19-32/h14-16,18-19,26,28-31,33-35,37-38,40,43H,4,13,17,20-25H2,1-3,5-12H3,(H,44,49)(H,45,50).

What are the key properties of N-[8-butan-2-yl-9-methoxy-11-[2-[1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-2,5,6-trimethyl-4,11-dioxoundecan-3-yl]-3-methyl-2-(methylamino)but-3-enamide?

N-[8-butan-2-yl-9-methoxy-11-[2-[1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-2,5,6-trimethyl-4,11-dioxoundecan-3-yl]-3-methyl-2-(methylamino)but-3-enamide has a molecular weight of 727.04 g/mol, XLogP of 5.59, 23 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-butan-2-yl-9-methoxy-11-[2-[1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-2,5,6-trimethyl-4,11-dioxoundecan-3-yl]-3-methyl-2-(methylamino)but-3-enamide is sourced from PubChem (CID 123582658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).