methyl 6-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-3-yl]-6-oxohexanoate

C35H44N2O5 — CID 68910563

About methyl 6-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-3-yl]-6-oxohexanoate

methyl 6-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-3-yl]-6-oxohexanoate (PubChem CID 68910563) has the molecular formula C35H44N2O5 and a molecular weight of 572.75 g/mol. Its IUPAC name is methyl 6-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-3-yl]-6-oxohexanoate.

Molecular Properties

• Compound Name: methyl 6-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-3-yl]-6-oxohexanoate
• PubChem CID: 68910563
• Molecular Formula: C35H44N2O5
• Molecular Weight: 572.75 g/mol
• Exact Mass: 572.33
• IUPAC Name: methyl 6-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-3-yl]-6-oxohexanoate
• SMILES: COC(=O)CCCCC(=O)[C@@]1(CN(C(=O)OC(C)(C)C)[C@H](C)c2cccc3ccccc23)CNC[C@H]1c1ccccc1
• InChI: InChI=1S/C35H44N2O5/c1-25(28-19-13-17-26-14-9-10-18-29(26)28)37(33(40)42-34(2,3)4)24-35(31(38)20-11-12-21-32(39)41-5)23-36-22-30(35)27-15-7-6-8-16-27/h6-10,13-19,25,30,36H,11-12,20-24H2,1-5H3/t25-,30+,35-/m1/s1
• InChIKey: MFVSAZZNDYNJCB-TXLAZOFZSA-N
• XLogP: 6.81
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.75
LogP ≤ 5	6.81
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 methyl 6-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-3-yl]-6-oxohexanoate?

The IUPAC name of methyl 6-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-3-yl]-6-oxohexanoate (CID 68910563) is methyl 6-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-3-yl]-6-oxohexanoate.

What is the SMILES notation for methyl 6-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-3-yl]-6-oxohexanoate?

The canonical SMILES for methyl 6-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-3-yl]-6-oxohexanoate is COC(=O)CCCCC(=O)[C@@]1(CN(C(=O)OC(C)(C)C)[C@H](C)c2cccc3ccccc23)CNC[C@H]1c1ccccc1.

What is the InChIKey of methyl 6-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-3-yl]-6-oxohexanoate?

The InChIKey is MFVSAZZNDYNJCB-TXLAZOFZSA-N. The full InChI is InChI=1S/C35H44N2O5/c1-25(28-19-13-17-26-14-9-10-18-29(26)28)37(33(40)42-34(2,3)4)24-35(31(38)20-11-12-21-32(39)41-5)23-36-22-30(35)27-15-7-6-8-16-27/h6-10,13-19,25,30,36H,11-12,20-24H2,1-5H3/t25-,30+,35-/m1/s1.

What are the key properties of methyl 6-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-3-yl]-6-oxohexanoate?

methyl 6-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-3-yl]-6-oxohexanoate has a molecular weight of 572.75 g/mol, XLogP of 6.81, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-3-yl]-6-oxohexanoate is sourced from PubChem (CID 68910563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).