N-[[4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-5-(3-methoxypropoxy)-2-methyl-N-propan-2-ylbenzamide

C33H47N3O5 — CID 68616664

About N-[[4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-5-(3-methoxypropoxy)-2-methyl-N-propan-2-ylbenzamide

N-[[4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-5-(3-methoxypropoxy)-2-methyl-N-propan-2-ylbenzamide (PubChem CID 68616664) has the molecular formula C33H47N3O5 and a molecular weight of 565.76 g/mol. Its IUPAC name is N-[[4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-5-(3-methoxypropoxy)-2-methyl-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[[4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-5-(3-methoxypropoxy)-2-methyl-N-propan-2-ylbenzamide
• PubChem CID: 68616664
• Molecular Formula: C33H47N3O5
• Molecular Weight: 565.76 g/mol
• Exact Mass: 565.35
• IUPAC Name: N-[[4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-5-(3-methoxypropoxy)-2-methyl-N-propan-2-ylbenzamide
• SMILES: COCCCOc1cc(C(=O)N(CC2CNCC2CN(C(=O)Cc2ccccc2)C2CC2)C(C)C)c(C)cc1OC
• InChI: InChI=1S/C33H47N3O5/c1-23(2)35(33(38)29-18-31(41-15-9-14-39-4)30(40-5)16-24(29)3)21-26-19-34-20-27(26)22-36(28-12-13-28)32(37)17-25-10-7-6-8-11-25/h6-8,10-11,16,18,23,26-28,34H,9,12-15,17,19-22H2,1-5H3
• InChIKey: XOHWUGSSIVPROX-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.76
LogP ≤ 5	4.34
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-[[4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-5-(3-methoxypropoxy)-2-methyl-N-propan-2-ylbenzamide?

The IUPAC name of N-[[4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-5-(3-methoxypropoxy)-2-methyl-N-propan-2-ylbenzamide (CID 68616664) is N-[[4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-5-(3-methoxypropoxy)-2-methyl-N-propan-2-ylbenzamide.

What is the SMILES notation for N-[[4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-5-(3-methoxypropoxy)-2-methyl-N-propan-2-ylbenzamide?

The canonical SMILES for N-[[4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-5-(3-methoxypropoxy)-2-methyl-N-propan-2-ylbenzamide is COCCCOc1cc(C(=O)N(CC2CNCC2CN(C(=O)Cc2ccccc2)C2CC2)C(C)C)c(C)cc1OC.

What is the InChIKey of N-[[4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-5-(3-methoxypropoxy)-2-methyl-N-propan-2-ylbenzamide?

The InChIKey is XOHWUGSSIVPROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N3O5/c1-23(2)35(33(38)29-18-31(41-15-9-14-39-4)30(40-5)16-24(29)3)21-26-19-34-20-27(26)22-36(28-12-13-28)32(37)17-25-10-7-6-8-11-25/h6-8,10-11,16,18,23,26-28,34H,9,12-15,17,19-22H2,1-5H3.

What are the key properties of N-[[4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-5-(3-methoxypropoxy)-2-methyl-N-propan-2-ylbenzamide?

N-[[4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-5-(3-methoxypropoxy)-2-methyl-N-propan-2-ylbenzamide has a molecular weight of 565.76 g/mol, XLogP of 4.34, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-5-(3-methoxypropoxy)-2-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 68616664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).