methyl (2S)-2-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate

C35H35BrN2O5 — CID 11250745

About methyl (2S)-2-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate

methyl (2S)-2-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate (PubChem CID 11250745) has the molecular formula C35H35BrN2O5 and a molecular weight of 643.58 g/mol. Its IUPAC name is methyl (2S)-2-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
• PubChem CID: 11250745
• Molecular Formula: C35H35BrN2O5
• Molecular Weight: 643.58 g/mol
• Exact Mass: 642.17
• IUPAC Name: methyl (2S)-2-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(-c2ccccc2Oc2ccccc2)cc1)NC(=O)c1cc(Br)ccc1OCCN1CCCC1
• InChI: InChI=1S/C35H35BrN2O5/c1-41-35(40)31(37-34(39)30-24-27(36)17-18-32(30)42-22-21-38-19-7-8-20-38)23-25-13-15-26(16-14-25)29-11-5-6-12-33(29)43-28-9-3-2-4-10-28/h2-6,9-18,24,31H,7-8,19-23H2,1H3,(H,37,39)/t31-/m0/s1
• InChIKey: WFKDOMUOMZLPBN-HKBQPEDESA-N
• XLogP: 6.90
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.58
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate?

The IUPAC name of methyl (2S)-2-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate (CID 11250745) is methyl (2S)-2-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate.

What is the SMILES notation for methyl (2S)-2-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate?

The canonical SMILES for methyl (2S)-2-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate is COC(=O)[C@H](Cc1ccc(-c2ccccc2Oc2ccccc2)cc1)NC(=O)c1cc(Br)ccc1OCCN1CCCC1.

What is the InChIKey of methyl (2S)-2-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate?

The InChIKey is WFKDOMUOMZLPBN-HKBQPEDESA-N. The full InChI is InChI=1S/C35H35BrN2O5/c1-41-35(40)31(37-34(39)30-24-27(36)17-18-32(30)42-22-21-38-19-7-8-20-38)23-25-13-15-26(16-14-25)29-11-5-6-12-33(29)43-28-9-3-2-4-10-28/h2-6,9-18,24,31H,7-8,19-23H2,1H3,(H,37,39)/t31-/m0/s1.

What are the key properties of methyl (2S)-2-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate?

methyl (2S)-2-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate has a molecular weight of 643.58 g/mol, XLogP of 6.90, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate is sourced from PubChem (CID 11250745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).