N-[[(3S,4S)-4-[(2S)-2-[4-methoxy-3-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidin-3-yl]methyl]-2-(oxan-4-yl)acetamide

About N-[[(3S,4S)-4-[(2S)-2-[4-methoxy-3-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidin-3-yl]methyl]-2-(oxan-4-yl)acetamide

N-[[(3S,4S)-4-[(2S)-2-[4-methoxy-3-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidin-3-yl]methyl]-2-(oxan-4-yl)acetamide (PubChem CID 148858619) has the molecular formula C28H46N2O6 and a molecular weight of 506.68 g/mol. Its IUPAC name is N-[[(3S,4S)-4-[(2S)-2-[4-methoxy-3-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidin-3-yl]methyl]-2-(oxan-4-yl)acetamide.

Molecular Properties

Compound Name	N-[[(3S,4S)-4-[(2S)-2-[4-methoxy-3-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidin-3-yl]methyl]-2-(oxan-4-yl)acetamide
PubChem CID	148858619
Molecular Formula	C28H46N2O6
Molecular Weight	506.68 g/mol
Exact Mass	506.34
IUPAC Name	N-[[(3S,4S)-4-[(2S)-2-[4-methoxy-3-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidin-3-yl]methyl]-2-(oxan-4-yl)acetamide
SMILES	COCCCOc1cc(O[C@@H](C[C@@H]2CNC[C@H]2CNC(=O)CC2CCOCC2)C(C)C)ccc1OC
InChI	InChI=1S/C28H46N2O6/c1-20(2)26(36-24-6-7-25(33-4)27(16-24)35-11-5-10-32-3)15-22-17-29-18-23(22)19-30-28(31)14-21-8-12-34-13-9-21/h6-7,16,20-23,26,29H,5,8-15,17-19H2,1-4H3,(H,30,31)/t22-,23+,26+/m1/s1
InChIKey	OYWKFEOZJGMMBH-UMFSSWHCSA-N
XLogP	3.67
TPSA	87.28 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	15
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.68
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4S)-4-[(2S)-2-[4-methoxy-3-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidin-3-yl]methyl]-2-(oxan-4-yl)acetamide?

The IUPAC name of N-[[(3S,4S)-4-[(2S)-2-[4-methoxy-3-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidin-3-yl]methyl]-2-(oxan-4-yl)acetamide (CID 148858619) is N-[[(3S,4S)-4-[(2S)-2-[4-methoxy-3-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidin-3-yl]methyl]-2-(oxan-4-yl)acetamide.

What is the SMILES notation for N-[[(3S,4S)-4-[(2S)-2-[4-methoxy-3-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidin-3-yl]methyl]-2-(oxan-4-yl)acetamide?

The canonical SMILES for N-[[(3S,4S)-4-[(2S)-2-[4-methoxy-3-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidin-3-yl]methyl]-2-(oxan-4-yl)acetamide is COCCCOc1cc(O[C@@H](C[C@@H]2CNC[C@H]2CNC(=O)CC2CCOCC2)C(C)C)ccc1OC.

What is the InChIKey of N-[[(3S,4S)-4-[(2S)-2-[4-methoxy-3-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidin-3-yl]methyl]-2-(oxan-4-yl)acetamide?

The InChIKey is OYWKFEOZJGMMBH-UMFSSWHCSA-N. The full InChI is InChI=1S/C28H46N2O6/c1-20(2)26(36-24-6-7-25(33-4)27(16-24)35-11-5-10-32-3)15-22-17-29-18-23(22)19-30-28(31)14-21-8-12-34-13-9-21/h6-7,16,20-23,26,29H,5,8-15,17-19H2,1-4H3,(H,30,31)/t22-,23+,26+/m1/s1.

What are the key properties of N-[[(3S,4S)-4-[(2S)-2-[4-methoxy-3-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidin-3-yl]methyl]-2-(oxan-4-yl)acetamide?

N-[[(3S,4S)-4-[(2S)-2-[4-methoxy-3-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidin-3-yl]methyl]-2-(oxan-4-yl)acetamide has a molecular weight of 506.68 g/mol, XLogP of 3.67, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,4S)-4-[(2S)-2-[4-methoxy-3-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidin-3-yl]methyl]-2-(oxan-4-yl)acetamide is sourced from PubChem (CID 148858619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).