N-cyclopropyl-N-[[(3S,4S)-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]methyl]-2-phenylacetamide

C33H48N2O4 — CID 23658783

About N-cyclopropyl-N-[[(3S,4S)-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]methyl]-2-phenylacetamide

N-cyclopropyl-N-[[(3S,4S)-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]methyl]-2-phenylacetamide (PubChem CID 23658783) has the molecular formula C33H48N2O4 and a molecular weight of 536.76 g/mol. Its IUPAC name is N-cyclopropyl-N-[[(3S,4S)-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]methyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-cyclopropyl-N-[[(3S,4S)-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]methyl]-2-phenylacetamide
• PubChem CID: 23658783
• Molecular Formula: C33H48N2O4
• Molecular Weight: 536.76 g/mol
• Exact Mass: 536.36
• IUPAC Name: N-cyclopropyl-N-[[(3S,4S)-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]methyl]-2-phenylacetamide
• SMILES: COCCCOc1cc(C[C@@H](C[C@@H]2CNC[C@H]2CN(C(=O)Cc2ccccc2)C2CC2)C(C)C)ccc1OC
• InChI: InChI=1S/C33H48N2O4/c1-24(2)27(17-26-11-14-31(38-4)32(18-26)39-16-8-15-37-3)20-28-21-34-22-29(28)23-35(30-12-13-30)33(36)19-25-9-6-5-7-10-25/h5-7,9-11,14,18,24,27-30,34H,8,12-13,15-17,19-23H2,1-4H3/t27-,28+,29-/m0/s1
• InChIKey: STWIUERVXXZWFV-NHKHRBQYSA-N
• XLogP: 5.38
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.76
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
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-cyclopropyl-N-[[(3S,4S)-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]methyl]-2-phenylacetamide?

The IUPAC name of N-cyclopropyl-N-[[(3S,4S)-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]methyl]-2-phenylacetamide (CID 23658783) is N-cyclopropyl-N-[[(3S,4S)-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]methyl]-2-phenylacetamide.

What is the SMILES notation for N-cyclopropyl-N-[[(3S,4S)-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]methyl]-2-phenylacetamide?

The canonical SMILES for N-cyclopropyl-N-[[(3S,4S)-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]methyl]-2-phenylacetamide is COCCCOc1cc(C[C@@H](C[C@@H]2CNC[C@H]2CN(C(=O)Cc2ccccc2)C2CC2)C(C)C)ccc1OC.

What is the InChIKey of N-cyclopropyl-N-[[(3S,4S)-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]methyl]-2-phenylacetamide?

The InChIKey is STWIUERVXXZWFV-NHKHRBQYSA-N. The full InChI is InChI=1S/C33H48N2O4/c1-24(2)27(17-26-11-14-31(38-4)32(18-26)39-16-8-15-37-3)20-28-21-34-22-29(28)23-35(30-12-13-30)33(36)19-25-9-6-5-7-10-25/h5-7,9-11,14,18,24,27-30,34H,8,12-13,15-17,19-23H2,1-4H3/t27-,28+,29-/m0/s1.

What are the key properties of N-cyclopropyl-N-[[(3S,4S)-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]methyl]-2-phenylacetamide?

N-cyclopropyl-N-[[(3S,4S)-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]methyl]-2-phenylacetamide has a molecular weight of 536.76 g/mol, XLogP of 5.38, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-[[(3S,4S)-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]methyl]-2-phenylacetamide is sourced from PubChem (CID 23658783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).