(2S)-2-[[5-bromo-2-(naphthalene-2-carbonylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid

C39H29BrN2O5 — CID 58717865

About (2S)-2-[[5-bromo-2-(naphthalene-2-carbonylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid

(2S)-2-[[5-bromo-2-(naphthalene-2-carbonylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid (PubChem CID 58717865) has the molecular formula C39H29BrN2O5 and a molecular weight of 685.57 g/mol. Its IUPAC name is (2S)-2-[[5-bromo-2-(naphthalene-2-carbonylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5-bromo-2-(naphthalene-2-carbonylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
• PubChem CID: 58717865
• Molecular Formula: C39H29BrN2O5
• Molecular Weight: 685.57 g/mol
• Exact Mass: 684.13
• IUPAC Name: (2S)-2-[[5-bromo-2-(naphthalene-2-carbonylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
• SMILES: O=C(Nc1ccc(Br)cc1C(=O)N[C@@H](Cc1ccc(-c2ccccc2Oc2ccccc2)cc1)C(=O)O)c1ccc2ccccc2c1
• InChI: InChI=1S/C39H29BrN2O5/c40-30-20-21-34(41-37(43)29-19-18-26-8-4-5-9-28(26)23-29)33(24-30)38(44)42-35(39(45)46)22-25-14-16-27(17-15-25)32-12-6-7-13-36(32)47-31-10-2-1-3-11-31/h1-21,23-24,35H,22H2,(H,41,43)(H,42,44)(H,45,46)/t35-/m0/s1
• InChIKey: SRKRDCNXVDCFIX-DHUJRADRSA-N
• XLogP: 8.74
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.57
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-bromo-2-(naphthalene-2-carbonylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid?

The IUPAC name of (2S)-2-[[5-bromo-2-(naphthalene-2-carbonylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid (CID 58717865) is (2S)-2-[[5-bromo-2-(naphthalene-2-carbonylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[5-bromo-2-(naphthalene-2-carbonylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[[5-bromo-2-(naphthalene-2-carbonylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid is O=C(Nc1ccc(Br)cc1C(=O)N[C@@H](Cc1ccc(-c2ccccc2Oc2ccccc2)cc1)C(=O)O)c1ccc2ccccc2c1.

What is the InChIKey of (2S)-2-[[5-bromo-2-(naphthalene-2-carbonylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid?

The InChIKey is SRKRDCNXVDCFIX-DHUJRADRSA-N. The full InChI is InChI=1S/C39H29BrN2O5/c40-30-20-21-34(41-37(43)29-19-18-26-8-4-5-9-28(26)23-29)33(24-30)38(44)42-35(39(45)46)22-25-14-16-27(17-15-25)32-12-6-7-13-36(32)47-31-10-2-1-3-11-31/h1-21,23-24,35H,22H2,(H,41,43)(H,42,44)(H,45,46)/t35-/m0/s1.

What are the key properties of (2S)-2-[[5-bromo-2-(naphthalene-2-carbonylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid?

(2S)-2-[[5-bromo-2-(naphthalene-2-carbonylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid has a molecular weight of 685.57 g/mol, XLogP of 8.74, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-bromo-2-(naphthalene-2-carbonylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid is sourced from PubChem (CID 58717865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).