4-methoxy-N-[[(3S,4S)-4-[[(3-methoxy-2-oxo-3-phenylpropyl)amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

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

4-methoxy-N-[[(3S,4S)-4-[[(3-methoxy-2-oxo-3-phenylpropyl)amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (PubChem CID 68618759) has the molecular formula C31H45N3O6 and a molecular weight of 555.72 g/mol. Its IUPAC name is 4-methoxy-N-[[(3S,4S)-4-[[(3-methoxy-2-oxo-3-phenylpropyl)amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name	4-methoxy-N-[[(3S,4S)-4-[[(3-methoxy-2-oxo-3-phenylpropyl)amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
PubChem CID	68618759
Molecular Formula	C31H45N3O6
Molecular Weight	555.72 g/mol
Exact Mass	555.33
IUPAC Name	4-methoxy-N-[[(3S,4S)-4-[[(3-methoxy-2-oxo-3-phenylpropyl)amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
SMILES	COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CNCC(=O)C(OC)c2ccccc2)C(C)C)ccc1OC
InChI	InChI=1S/C31H45N3O6/c1-22(2)34(31(36)24-12-13-28(38-4)29(16-24)40-15-9-14-37-3)21-26-19-32-17-25(26)18-33-20-27(35)30(39-5)23-10-7-6-8-11-23/h6-8,10-13,16,22,25-26,30,32-33H,9,14-15,17-21H2,1-5H3/t25-,26-,30?/m0/s1
InChIKey	XMYLCYDXGJUOEB-VSIHYXFCSA-N
XLogP	3.34
TPSA	98.36 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	17
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.72
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-N-[[(3S,4S)-4-[[(3-methoxy-2-oxo-3-phenylpropyl)amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

The IUPAC name of 4-methoxy-N-[[(3S,4S)-4-[[(3-methoxy-2-oxo-3-phenylpropyl)amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (CID 68618759) is 4-methoxy-N-[[(3S,4S)-4-[[(3-methoxy-2-oxo-3-phenylpropyl)amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

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

The canonical SMILES for 4-methoxy-N-[[(3S,4S)-4-[[(3-methoxy-2-oxo-3-phenylpropyl)amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CNCC(=O)C(OC)c2ccccc2)C(C)C)ccc1OC.

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

The InChIKey is XMYLCYDXGJUOEB-VSIHYXFCSA-N. The full InChI is InChI=1S/C31H45N3O6/c1-22(2)34(31(36)24-12-13-28(38-4)29(16-24)40-15-9-14-37-3)21-26-19-32-17-25(26)18-33-20-27(35)30(39-5)23-10-7-6-8-11-23/h6-8,10-13,16,22,25-26,30,32-33H,9,14-15,17-21H2,1-5H3/t25-,26-,30?/m0/s1.

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

4-methoxy-N-[[(3S,4S)-4-[[(3-methoxy-2-oxo-3-phenylpropyl)amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide has a molecular weight of 555.72 g/mol, XLogP of 3.34, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[[(3S,4S)-4-[[(3-methoxy-2-oxo-3-phenylpropyl)amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is sourced from PubChem (CID 68618759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).