N-[3-[2-[(2,2-dimethyloctadecanoylamino)methyl]pyrrolidin-1-yl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide

C37H69N3O5 — CID 19893448

About N-[3-[2-[(2,2-dimethyloctadecanoylamino)methyl]pyrrolidin-1-yl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide

N-[3-[2-[(2,2-dimethyloctadecanoylamino)methyl]pyrrolidin-1-yl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide (PubChem CID 19893448) has the molecular formula C37H69N3O5 and a molecular weight of 635.98 g/mol. Its IUPAC name is N-[3-[2-[(2,2-dimethyloctadecanoylamino)methyl]pyrrolidin-1-yl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-[(2,2-dimethyloctadecanoylamino)methyl]pyrrolidin-1-yl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide
• PubChem CID: 19893448
• Molecular Formula: C37H69N3O5
• Molecular Weight: 635.98 g/mol
• Exact Mass: 635.52
• IUPAC Name: N-[3-[2-[(2,2-dimethyloctadecanoylamino)methyl]pyrrolidin-1-yl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide
• SMILES: CCCCCCCCCCCCCCCCC(C)(C)C(=O)NCC1CCCN1C(=O)CCNC(=O)C1OC(C)(C)OCC1(C)C
• InChI: InChI=1S/C37H69N3O5/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-35(2,3)34(43)39-28-30-23-22-27-40(30)31(41)24-26-38-33(42)32-36(4,5)29-44-37(6,7)45-32/h30,32H,8-29H2,1-7H3,(H,38,42)(H,39,43)
• InChIKey: FRLBPUNEHVRVLL-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.98
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(2,2-dimethyloctadecanoylamino)methyl]pyrrolidin-1-yl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide?

The IUPAC name of N-[3-[2-[(2,2-dimethyloctadecanoylamino)methyl]pyrrolidin-1-yl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide (CID 19893448) is N-[3-[2-[(2,2-dimethyloctadecanoylamino)methyl]pyrrolidin-1-yl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide.

What is the SMILES notation for N-[3-[2-[(2,2-dimethyloctadecanoylamino)methyl]pyrrolidin-1-yl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide?

The canonical SMILES for N-[3-[2-[(2,2-dimethyloctadecanoylamino)methyl]pyrrolidin-1-yl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide is CCCCCCCCCCCCCCCCC(C)(C)C(=O)NCC1CCCN1C(=O)CCNC(=O)C1OC(C)(C)OCC1(C)C.

What is the InChIKey of N-[3-[2-[(2,2-dimethyloctadecanoylamino)methyl]pyrrolidin-1-yl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide?

The InChIKey is FRLBPUNEHVRVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H69N3O5/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-35(2,3)34(43)39-28-30-23-22-27-40(30)31(41)24-26-38-33(42)32-36(4,5)29-44-37(6,7)45-32/h30,32H,8-29H2,1-7H3,(H,38,42)(H,39,43).

What are the key properties of N-[3-[2-[(2,2-dimethyloctadecanoylamino)methyl]pyrrolidin-1-yl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide?

N-[3-[2-[(2,2-dimethyloctadecanoylamino)methyl]pyrrolidin-1-yl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide has a molecular weight of 635.98 g/mol, XLogP of 7.68, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(2,2-dimethyloctadecanoylamino)methyl]pyrrolidin-1-yl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide is sourced from PubChem (CID 19893448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).