4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4R)-4-[[(2-phenylacetyl)-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide

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

4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4R)-4-[[(2-phenylacetyl)-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (PubChem CID 90933749) has the molecular formula C32H47N3O5 and a molecular weight of 553.74 g/mol. Its IUPAC name is 4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4R)-4-[[(2-phenylacetyl)-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name	4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4R)-4-[[(2-phenylacetyl)-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
PubChem CID	90933749
Molecular Formula	C32H47N3O5
Molecular Weight	553.74 g/mol
Exact Mass	553.35
IUPAC Name	4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4R)-4-[[(2-phenylacetyl)-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
SMILES	COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@@H]2CN(C(=O)Cc2ccccc2)C(C)C)C(C)C)ccc1OC
InChI	InChI=1S/C32H47N3O5/c1-23(2)34(31(36)17-25-11-8-7-9-12-25)21-27-19-33-20-28(27)22-35(24(3)4)32(37)26-13-14-29(39-6)30(18-26)40-16-10-15-38-5/h7-9,11-14,18,23-24,27-28,33H,10,15-17,19-22H2,1-6H3/t27-,28+/m1/s1
InChIKey	PDNOZLLQNWGZGS-IZLXSDGUSA-N
XLogP	4.28
TPSA	80.34 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	15
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.74
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4R)-4-[[(2-phenylacetyl)-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (CID 90933749) is 4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4R)-4-[[(2-phenylacetyl)-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide.

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

The canonical SMILES for 4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4R)-4-[[(2-phenylacetyl)-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide is COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@@H]2CN(C(=O)Cc2ccccc2)C(C)C)C(C)C)ccc1OC.

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

The InChIKey is PDNOZLLQNWGZGS-IZLXSDGUSA-N. The full InChI is InChI=1S/C32H47N3O5/c1-23(2)34(31(36)17-25-11-8-7-9-12-25)21-27-19-33-20-28(27)22-35(24(3)4)32(37)26-13-14-29(39-6)30(18-26)40-16-10-15-38-5/h7-9,11-14,18,23-24,27-28,33H,10,15-17,19-22H2,1-6H3/t27-,28+/m1/s1.

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

4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4R)-4-[[(2-phenylacetyl)-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 553.74 g/mol, XLogP of 4.28, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4R)-4-[[(2-phenylacetyl)-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 90933749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).