(2S)-2-amino-3-[[2-[(3R,5S)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid

C25H33N5O6 — CID 143398530

About (2S)-2-amino-3-[[2-[(3R,5S)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid

(2S)-2-amino-3-[[2-[(3R,5S)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid (PubChem CID 143398530) has the molecular formula C25H33N5O6 and a molecular weight of 499.57 g/mol. Its IUPAC name is (2S)-2-amino-3-[[2-[(3R,5S)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[2-[(3R,5S)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid
• PubChem CID: 143398530
• Molecular Formula: C25H33N5O6
• Molecular Weight: 499.57 g/mol
• Exact Mass: 499.24
• IUPAC Name: (2S)-2-amino-3-[[2-[(3R,5S)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid
• SMILES: C=C(OCc1ccccc1)N1C[C@H](OCC(=O)NC[C@H](N)C(=O)O)C[C@H]1CNc1cc(OC)ccn1
• InChI: InChI=1S/C25H33N5O6/c1-17(35-15-18-6-4-3-5-7-18)30-14-21(36-16-24(31)29-13-22(26)25(32)33)10-19(30)12-28-23-11-20(34-2)8-9-27-23/h3-9,11,19,21-22H,1,10,12-16,26H2,2H3,(H,27,28)(H,29,31)(H,32,33)/t19-,21+,22-/m0/s1
• InChIKey: ZPNKXZMSWRXXTR-NNWRFLSQSA-N
• XLogP: 1.18
• TPSA: 148.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.57
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[[2-[(3R,5S)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid?

The IUPAC name of (2S)-2-amino-3-[[2-[(3R,5S)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid (CID 143398530) is (2S)-2-amino-3-[[2-[(3R,5S)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[2-[(3R,5S)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[2-[(3R,5S)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid is C=C(OCc1ccccc1)N1C[C@H](OCC(=O)NC[C@H](N)C(=O)O)C[C@H]1CNc1cc(OC)ccn1.

What is the InChIKey of (2S)-2-amino-3-[[2-[(3R,5S)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid?

The InChIKey is ZPNKXZMSWRXXTR-NNWRFLSQSA-N. The full InChI is InChI=1S/C25H33N5O6/c1-17(35-15-18-6-4-3-5-7-18)30-14-21(36-16-24(31)29-13-22(26)25(32)33)10-19(30)12-28-23-11-20(34-2)8-9-27-23/h3-9,11,19,21-22H,1,10,12-16,26H2,2H3,(H,27,28)(H,29,31)(H,32,33)/t19-,21+,22-/m0/s1.

What are the key properties of (2S)-2-amino-3-[[2-[(3R,5S)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid?

(2S)-2-amino-3-[[2-[(3R,5S)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid has a molecular weight of 499.57 g/mol, XLogP of 1.18, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[[2-[(3R,5S)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid is sourced from PubChem (CID 143398530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).