2-[(3S,5S)-5-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid

C33H44N2O6 — CID 22863910

About 2-[(3S,5S)-5-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid

2-[(3S,5S)-5-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid (PubChem CID 22863910) has the molecular formula C33H44N2O6 and a molecular weight of 564.72 g/mol. Its IUPAC name is 2-[(3S,5S)-5-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,5S)-5-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
• PubChem CID: 22863910
• Molecular Formula: C33H44N2O6
• Molecular Weight: 564.72 g/mol
• Exact Mass: 564.32
• IUPAC Name: 2-[(3S,5S)-5-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
• SMILES: CC(C)(C)OC(=O)NC1CCC(c2ccc(OC[C@@H]3C[C@@H](CC(=O)O)C(=O)N3CCCc3ccccc3)cc2)CC1
• InChI: InChI=1S/C33H44N2O6/c1-33(2,3)41-32(39)34-27-15-11-24(12-16-27)25-13-17-29(18-14-25)40-22-28-20-26(21-30(36)37)31(38)35(28)19-7-10-23-8-5-4-6-9-23/h4-6,8-9,13-14,17-18,24,26-28H,7,10-12,15-16,19-22H2,1-3H3,(H,34,39)(H,36,37)/t24?,26-,27?,28-/m0/s1
• InChIKey: ZUYMYWYWKGCAPH-XVNDIRMPSA-N
• XLogP: 5.94
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.72
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5S)-5-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid?

The IUPAC name of 2-[(3S,5S)-5-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid (CID 22863910) is 2-[(3S,5S)-5-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3S,5S)-5-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3S,5S)-5-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid is CC(C)(C)OC(=O)NC1CCC(c2ccc(OC[C@@H]3C[C@@H](CC(=O)O)C(=O)N3CCCc3ccccc3)cc2)CC1.

What is the InChIKey of 2-[(3S,5S)-5-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid?

The InChIKey is ZUYMYWYWKGCAPH-XVNDIRMPSA-N. The full InChI is InChI=1S/C33H44N2O6/c1-33(2,3)41-32(39)34-27-15-11-24(12-16-27)25-13-17-29(18-14-25)40-22-28-20-26(21-30(36)37)31(38)35(28)19-7-10-23-8-5-4-6-9-23/h4-6,8-9,13-14,17-18,24,26-28H,7,10-12,15-16,19-22H2,1-3H3,(H,34,39)(H,36,37)/t24?,26-,27?,28-/m0/s1.

What are the key properties of 2-[(3S,5S)-5-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid?

2-[(3S,5S)-5-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid has a molecular weight of 564.72 g/mol, XLogP of 5.94, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,5S)-5-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 22863910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).