(2S)-2-tert-butyl-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidine-1-carboxylic acid

C29H41N3O6 — CID 90116838

About (2S)-2-tert-butyl-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidine-1-carboxylic acid

(2S)-2-tert-butyl-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidine-1-carboxylic acid (PubChem CID 90116838) has the molecular formula C29H41N3O6 and a molecular weight of 527.66 g/mol. Its IUPAC name is (2S)-2-tert-butyl-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-tert-butyl-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidine-1-carboxylic acid
• PubChem CID: 90116838
• Molecular Formula: C29H41N3O6
• Molecular Weight: 527.66 g/mol
• Exact Mass: 527.30
• IUPAC Name: (2S)-2-tert-butyl-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidine-1-carboxylic acid
• SMILES: CO[C@H]([C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1OC2C=CC1CC2)[C@@]1(C(C)(C)C)CCCN1C(=O)O
• InChI: InChI=1S/C29H41N3O6/c1-19(24(37-5)29(28(2,3)4)16-9-17-31(29)27(35)36)25(33)30-23(18-20-10-7-6-8-11-20)26(34)32-21-12-14-22(38-32)15-13-21/h6-8,10-12,14,19,21-24H,9,13,15-18H2,1-5H3,(H,30,33)(H,35,36)/t19-,21?,22?,23+,24-,29-/m1/s1
• InChIKey: GTCCAFKSGGDUTL-OGWDRJQLSA-N
• XLogP: 3.78
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.66
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidine-1-carboxylic acid?

The IUPAC name of (2S)-2-tert-butyl-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidine-1-carboxylic acid (CID 90116838) is (2S)-2-tert-butyl-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for (2S)-2-tert-butyl-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for (2S)-2-tert-butyl-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidine-1-carboxylic acid is CO[C@H]([C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1OC2C=CC1CC2)[C@@]1(C(C)(C)C)CCCN1C(=O)O.

What is the InChIKey of (2S)-2-tert-butyl-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidine-1-carboxylic acid?

The InChIKey is GTCCAFKSGGDUTL-OGWDRJQLSA-N. The full InChI is InChI=1S/C29H41N3O6/c1-19(24(37-5)29(28(2,3)4)16-9-17-31(29)27(35)36)25(33)30-23(18-20-10-7-6-8-11-20)26(34)32-21-12-14-22(38-32)15-13-21/h6-8,10-12,14,19,21-24H,9,13,15-18H2,1-5H3,(H,30,33)(H,35,36)/t19-,21?,22?,23+,24-,29-/m1/s1.

What are the key properties of (2S)-2-tert-butyl-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidine-1-carboxylic acid?

(2S)-2-tert-butyl-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidine-1-carboxylic acid has a molecular weight of 527.66 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-tert-butyl-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 90116838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).