methyl (2R)-3-hydroxy-2-[[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoate

C30H32N2O5 — CID 58095655

About methyl (2R)-3-hydroxy-2-[[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoate

methyl (2R)-3-hydroxy-2-[[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoate (PubChem CID 58095655) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is methyl (2R)-3-hydroxy-2-[[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-3-hydroxy-2-[[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoate
• PubChem CID: 58095655
• Molecular Formula: C30H32N2O5
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.23
• IUPAC Name: methyl (2R)-3-hydroxy-2-[[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoate
• SMILES: COC(=O)[C@@H](CO)NC(=O)c1ccc([C@]2(c3ccc(OCc4ccccn4)cc3)CC3CCC2C3)cc1
• InChI: InChI=1S/C30H32N2O5/c1-36-29(35)27(18-33)32-28(34)21-6-9-22(10-7-21)30(17-20-5-8-24(30)16-20)23-11-13-26(14-12-23)37-19-25-4-2-3-15-31-25/h2-4,6-7,9-15,20,24,27,33H,5,8,16-19H2,1H3,(H,32,34)/t20?,24?,27-,30+/m1/s1
• InChIKey: MMVIAPNJUZGLNM-UCEUHFMTSA-N
• XLogP: 4.03
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-hydroxy-2-[[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoate?

The IUPAC name of methyl (2R)-3-hydroxy-2-[[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoate (CID 58095655) is methyl (2R)-3-hydroxy-2-[[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoate.

What is the SMILES notation for methyl (2R)-3-hydroxy-2-[[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoate?

The canonical SMILES for methyl (2R)-3-hydroxy-2-[[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoate is COC(=O)[C@@H](CO)NC(=O)c1ccc([C@]2(c3ccc(OCc4ccccn4)cc3)CC3CCC2C3)cc1.

What is the InChIKey of methyl (2R)-3-hydroxy-2-[[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoate?

The InChIKey is MMVIAPNJUZGLNM-UCEUHFMTSA-N. The full InChI is InChI=1S/C30H32N2O5/c1-36-29(35)27(18-33)32-28(34)21-6-9-22(10-7-21)30(17-20-5-8-24(30)16-20)23-11-13-26(14-12-23)37-19-25-4-2-3-15-31-25/h2-4,6-7,9-15,20,24,27,33H,5,8,16-19H2,1H3,(H,32,34)/t20?,24?,27-,30+/m1/s1.

What are the key properties of methyl (2R)-3-hydroxy-2-[[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoate?

methyl (2R)-3-hydroxy-2-[[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoate has a molecular weight of 500.60 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-3-hydroxy-2-[[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoate is sourced from PubChem (CID 58095655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).