N-[[(3S,4R)-4-[[cyclobutanecarbonyl(2-methylpropyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

C30H49N3O5 — CID 90744329

About N-[[(3S,4R)-4-[[cyclobutanecarbonyl(2-methylpropyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

N-[[(3S,4R)-4-[[cyclobutanecarbonyl(2-methylpropyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (PubChem CID 90744329) has the molecular formula C30H49N3O5 and a molecular weight of 531.74 g/mol. Its IUPAC name is N-[[(3S,4R)-4-[[cyclobutanecarbonyl(2-methylpropyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[[(3S,4R)-4-[[cyclobutanecarbonyl(2-methylpropyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
• PubChem CID: 90744329
• Molecular Formula: C30H49N3O5
• Molecular Weight: 531.74 g/mol
• Exact Mass: 531.37
• IUPAC Name: N-[[(3S,4R)-4-[[cyclobutanecarbonyl(2-methylpropyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
• SMILES: COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@@H]2CN(CC(C)C)C(=O)C2CCC2)C(C)C)ccc1OC
• InChI: InChI=1S/C30H49N3O5/c1-21(2)18-32(29(34)23-9-7-10-23)19-25-16-31-17-26(25)20-33(22(3)4)30(35)24-11-12-27(37-6)28(15-24)38-14-8-13-36-5/h11-12,15,21-23,25-26,31H,7-10,13-14,16-20H2,1-6H3/t25-,26+/m1/s1
• InChIKey: YVUGPKMIOSMMSS-FTJBHMTQSA-N
• XLogP: 4.08
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.74
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4R)-4-[[cyclobutanecarbonyl(2-methylpropyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

The IUPAC name of N-[[(3S,4R)-4-[[cyclobutanecarbonyl(2-methylpropyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (CID 90744329) is N-[[(3S,4R)-4-[[cyclobutanecarbonyl(2-methylpropyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

What is the SMILES notation for N-[[(3S,4R)-4-[[cyclobutanecarbonyl(2-methylpropyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

The canonical SMILES for N-[[(3S,4R)-4-[[cyclobutanecarbonyl(2-methylpropyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@@H]2CN(CC(C)C)C(=O)C2CCC2)C(C)C)ccc1OC.

What is the InChIKey of N-[[(3S,4R)-4-[[cyclobutanecarbonyl(2-methylpropyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

The InChIKey is YVUGPKMIOSMMSS-FTJBHMTQSA-N. The full InChI is InChI=1S/C30H49N3O5/c1-21(2)18-32(29(34)23-9-7-10-23)19-25-16-31-17-26(25)20-33(22(3)4)30(35)24-11-12-27(37-6)28(15-24)38-14-8-13-36-5/h11-12,15,21-23,25-26,31H,7-10,13-14,16-20H2,1-6H3/t25-,26+/m1/s1.

What are the key properties of N-[[(3S,4R)-4-[[cyclobutanecarbonyl(2-methylpropyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

N-[[(3S,4R)-4-[[cyclobutanecarbonyl(2-methylpropyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide has a molecular weight of 531.74 g/mol, XLogP of 4.08, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,4R)-4-[[cyclobutanecarbonyl(2-methylpropyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is sourced from PubChem (CID 90744329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).