methyl 4-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]benzoate

C37H40N2O5 — CID 68916139

IUPACmethyl 4-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2C[C@H](CN(C(=O)OC(C)(C)C)[C@H](C)c3cccc4ccccc34)[C@@H](c3ccccc3)C2)cc1
InChIInChI=1S/C37H40N2O5/c1-25(31-17-11-15-26-14-9-10-16-32(26)31)39(36(42)44-37(2,3)4)23-30-22-38(24-33(30)27-12-7-6-8-13-27)34(40)28-18-20-29(21-19-28)35(41)43-5/h6-21,25,30,33H,22-24H2,1-5H3/t25-,30-,33-/m1/s1
InChIKeyOYKLKQBUBXDNBP-VQWYHCMXSA-N
MW592.74 g/mol
LogP7.48
Rot. Bonds7

About methyl 4-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]benzoate

methyl 4-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]benzoate (PubChem CID 68916139) has the molecular formula C37H40N2O5 and a molecular weight of 592.74 g/mol. Its IUPAC name is methyl 4-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]benzoate
PubChem CID68916139
Molecular FormulaC37H40N2O5
Molecular Weight592.74 g/mol
Exact Mass592.29
IUPAC Namemethyl 4-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2C[C@H](CN(C(=O)OC(C)(C)C)[C@H](C)c3cccc4ccccc34)[C@@H](c3ccccc3)C2)cc1
InChIInChI=1S/C37H40N2O5/c1-25(31-17-11-15-26-14-9-10-16-32(26)31)39(36(42)44-37(2,3)4)23-30-22-38(24-33(30)27-12-7-6-8-13-27)34(40)28-18-20-29(21-19-28)35(41)43-5/h6-21,25,30,33H,22-24H2,1-5H3/t25-,30-,33-/m1/s1
InChIKeyOYKLKQBUBXDNBP-VQWYHCMXSA-N
XLogP7.48
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.74
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]benzoate?
The IUPAC name of methyl 4-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]benzoate (CID 68916139) is methyl 4-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 4-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2C[C@H](CN(C(=O)OC(C)(C)C)[C@H](C)c3cccc4ccccc34)[C@@H](c3ccccc3)C2)cc1.
What is the InChIKey of methyl 4-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]benzoate?
The InChIKey is OYKLKQBUBXDNBP-VQWYHCMXSA-N. The full InChI is InChI=1S/C37H40N2O5/c1-25(31-17-11-15-26-14-9-10-16-32(26)31)39(36(42)44-37(2,3)4)23-30-22-38(24-33(30)27-12-7-6-8-13-27)34(40)28-18-20-29(21-19-28)35(41)43-5/h6-21,25,30,33H,22-24H2,1-5H3/t25-,30-,33-/m1/s1.
What are the key properties of methyl 4-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]benzoate?
methyl 4-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]benzoate has a molecular weight of 592.74 g/mol, XLogP of 7.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]benzoate is sourced from PubChem (CID 68916139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).