methyl 2-[(3S,5S)-5-[[[3-(4-cyanophenyl)cyclobutanecarbonyl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate

C29H33N3O4 — CID 22863977

About methyl 2-[(3S,5S)-5-[[[3-(4-cyanophenyl)cyclobutanecarbonyl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate

methyl 2-[(3S,5S)-5-[[[3-(4-cyanophenyl)cyclobutanecarbonyl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate (PubChem CID 22863977) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is methyl 2-[(3S,5S)-5-[[[3-(4-cyanophenyl)cyclobutanecarbonyl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(3S,5S)-5-[[[3-(4-cyanophenyl)cyclobutanecarbonyl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
• PubChem CID: 22863977
• Molecular Formula: C29H33N3O4
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.25
• IUPAC Name: methyl 2-[(3S,5S)-5-[[[3-(4-cyanophenyl)cyclobutanecarbonyl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
• SMILES: COC(=O)C[C@@H]1C[C@@H](CNC(=O)C2CC(c3ccc(C#N)cc3)C2)N(CCCc2ccccc2)C1=O
• InChI: InChI=1S/C29H33N3O4/c1-36-27(33)17-25-16-26(32(29(25)35)13-5-8-20-6-3-2-4-7-20)19-31-28(34)24-14-23(15-24)22-11-9-21(18-30)10-12-22/h2-4,6-7,9-12,23-26H,5,8,13-17,19H2,1H3,(H,31,34)/t23?,24?,25-,26-/m0/s1
• InChIKey: RLKYWMGYCDAHKX-HDLCADABSA-N
• XLogP: 3.58
• TPSA: 99.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,5S)-5-[[[3-(4-cyanophenyl)cyclobutanecarbonyl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate?

The IUPAC name of methyl 2-[(3S,5S)-5-[[[3-(4-cyanophenyl)cyclobutanecarbonyl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate (CID 22863977) is methyl 2-[(3S,5S)-5-[[[3-(4-cyanophenyl)cyclobutanecarbonyl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate.

What is the SMILES notation for methyl 2-[(3S,5S)-5-[[[3-(4-cyanophenyl)cyclobutanecarbonyl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate?

The canonical SMILES for methyl 2-[(3S,5S)-5-[[[3-(4-cyanophenyl)cyclobutanecarbonyl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate is COC(=O)C[C@@H]1C[C@@H](CNC(=O)C2CC(c3ccc(C#N)cc3)C2)N(CCCc2ccccc2)C1=O.

What is the InChIKey of methyl 2-[(3S,5S)-5-[[[3-(4-cyanophenyl)cyclobutanecarbonyl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate?

The InChIKey is RLKYWMGYCDAHKX-HDLCADABSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-36-27(33)17-25-16-26(32(29(25)35)13-5-8-20-6-3-2-4-7-20)19-31-28(34)24-14-23(15-24)22-11-9-21(18-30)10-12-22/h2-4,6-7,9-12,23-26H,5,8,13-17,19H2,1H3,(H,31,34)/t23?,24?,25-,26-/m0/s1.

What are the key properties of methyl 2-[(3S,5S)-5-[[[3-(4-cyanophenyl)cyclobutanecarbonyl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate?

methyl 2-[(3S,5S)-5-[[[3-(4-cyanophenyl)cyclobutanecarbonyl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate has a molecular weight of 487.60 g/mol, XLogP of 3.58, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3S,5S)-5-[[[3-(4-cyanophenyl)cyclobutanecarbonyl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate is sourced from PubChem (CID 22863977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).