N-[2-[[3-methoxy-5-methyl-1-[2-(4-methylhex-5-en-3-yl)pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide

C29H54N4O4 — CID 167113960

About N-[2-[[3-methoxy-5-methyl-1-[2-(4-methylhex-5-en-3-yl)pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide

N-[2-[[3-methoxy-5-methyl-1-[2-(4-methylhex-5-en-3-yl)pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide (PubChem CID 167113960) has the molecular formula C29H54N4O4 and a molecular weight of 522.78 g/mol. Its IUPAC name is N-[2-[[3-methoxy-5-methyl-1-[2-(4-methylhex-5-en-3-yl)pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide.

Molecular Properties

• Compound Name: N-[2-[[3-methoxy-5-methyl-1-[2-(4-methylhex-5-en-3-yl)pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide
• PubChem CID: 167113960
• Molecular Formula: C29H54N4O4
• Molecular Weight: 522.78 g/mol
• Exact Mass: 522.41
• IUPAC Name: N-[2-[[3-methoxy-5-methyl-1-[2-(4-methylhex-5-en-3-yl)pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide
• SMILES: C=CC(C)C(CC)C1CCCN1C(=O)CC(OC)C(C(C)CC)N(C)C(=O)CNC(=O)C(NC)C(C)C
• InChI: InChI=1S/C29H54N4O4/c1-11-20(6)22(13-3)23-15-14-16-33(23)25(34)17-24(37-10)28(21(7)12-2)32(9)26(35)18-31-29(36)27(30-8)19(4)5/h11,19-24,27-28,30H,1,12-18H2,2-10H3,(H,31,36)
• InChIKey: ACSWPXIXVAMCLZ-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.78
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-methoxy-5-methyl-1-[2-(4-methylhex-5-en-3-yl)pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide?

The IUPAC name of N-[2-[[3-methoxy-5-methyl-1-[2-(4-methylhex-5-en-3-yl)pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide (CID 167113960) is N-[2-[[3-methoxy-5-methyl-1-[2-(4-methylhex-5-en-3-yl)pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide.

What is the SMILES notation for N-[2-[[3-methoxy-5-methyl-1-[2-(4-methylhex-5-en-3-yl)pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide?

The canonical SMILES for N-[2-[[3-methoxy-5-methyl-1-[2-(4-methylhex-5-en-3-yl)pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide is C=CC(C)C(CC)C1CCCN1C(=O)CC(OC)C(C(C)CC)N(C)C(=O)CNC(=O)C(NC)C(C)C.

What is the InChIKey of N-[2-[[3-methoxy-5-methyl-1-[2-(4-methylhex-5-en-3-yl)pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide?

The InChIKey is ACSWPXIXVAMCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54N4O4/c1-11-20(6)22(13-3)23-15-14-16-33(23)25(34)17-24(37-10)28(21(7)12-2)32(9)26(35)18-31-29(36)27(30-8)19(4)5/h11,19-24,27-28,30H,1,12-18H2,2-10H3,(H,31,36).

What are the key properties of N-[2-[[3-methoxy-5-methyl-1-[2-(4-methylhex-5-en-3-yl)pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide?

N-[2-[[3-methoxy-5-methyl-1-[2-(4-methylhex-5-en-3-yl)pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide has a molecular weight of 522.78 g/mol, XLogP of 3.46, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-methoxy-5-methyl-1-[2-(4-methylhex-5-en-3-yl)pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide is sourced from PubChem (CID 167113960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).