(2S)-3-[7-(N-benzoylcarbamimidoyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid

C31H29N3O4 — CID 139911493

About (2S)-3-[7-(N-benzoylcarbamimidoyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid

(2S)-3-[7-(N-benzoylcarbamimidoyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid (PubChem CID 139911493) has the molecular formula C31H29N3O4 and a molecular weight of 507.59 g/mol. Its IUPAC name is (2S)-3-[7-(N-benzoylcarbamimidoyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[7-(N-benzoylcarbamimidoyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid
• PubChem CID: 139911493
• Molecular Formula: C31H29N3O4
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.22
• IUPAC Name: (2S)-3-[7-(N-benzoylcarbamimidoyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid
• SMILES: [H]/N=C(\NC(=O)c1ccccc1)c1ccc2ccc(C[C@H](C(=O)O)c3ccc(O[C@H]4CCNC4)cc3)cc2c1
• InChI: InChI=1S/C31H29N3O4/c32-29(34-30(35)23-4-2-1-3-5-23)24-9-8-21-7-6-20(16-25(21)18-24)17-28(31(36)37)22-10-12-26(13-11-22)38-27-14-15-33-19-27/h1-13,16,18,27-28,33H,14-15,17,19H2,(H,36,37)(H2,32,34,35)/t27-,28-/m0/s1
• InChIKey: WCQXOJBOAFYCLO-NSOVKSMOSA-N
• XLogP: 4.75
• TPSA: 111.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[7-(N-benzoylcarbamimidoyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid?

The IUPAC name of (2S)-3-[7-(N-benzoylcarbamimidoyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid (CID 139911493) is (2S)-3-[7-(N-benzoylcarbamimidoyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid.

What is the SMILES notation for (2S)-3-[7-(N-benzoylcarbamimidoyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid?

The canonical SMILES for (2S)-3-[7-(N-benzoylcarbamimidoyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid is [H]/N=C(\NC(=O)c1ccccc1)c1ccc2ccc(C[C@H](C(=O)O)c3ccc(O[C@H]4CCNC4)cc3)cc2c1.

What is the InChIKey of (2S)-3-[7-(N-benzoylcarbamimidoyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid?

The InChIKey is WCQXOJBOAFYCLO-NSOVKSMOSA-N. The full InChI is InChI=1S/C31H29N3O4/c32-29(34-30(35)23-4-2-1-3-5-23)24-9-8-21-7-6-20(16-25(21)18-24)17-28(31(36)37)22-10-12-26(13-11-22)38-27-14-15-33-19-27/h1-13,16,18,27-28,33H,14-15,17,19H2,(H,36,37)(H2,32,34,35)/t27-,28-/m0/s1.

What are the key properties of (2S)-3-[7-(N-benzoylcarbamimidoyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid?

(2S)-3-[7-(N-benzoylcarbamimidoyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid has a molecular weight of 507.59 g/mol, XLogP of 4.75, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[7-(N-benzoylcarbamimidoyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid is sourced from PubChem (CID 139911493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).