(2S)-2-[4-[(3S)-1-benzoylpyrrolidin-3-yl]oxyphenyl]-3-(7-carbamimidoylnaphthalen-2-yl)propanoic acid

C31H29N3O4 — CID 139911439

About (2S)-2-[4-[(3S)-1-benzoylpyrrolidin-3-yl]oxyphenyl]-3-(7-carbamimidoylnaphthalen-2-yl)propanoic acid

(2S)-2-[4-[(3S)-1-benzoylpyrrolidin-3-yl]oxyphenyl]-3-(7-carbamimidoylnaphthalen-2-yl)propanoic acid (PubChem CID 139911439) has the molecular formula C31H29N3O4 and a molecular weight of 507.59 g/mol. Its IUPAC name is (2S)-2-[4-[(3S)-1-benzoylpyrrolidin-3-yl]oxyphenyl]-3-(7-carbamimidoylnaphthalen-2-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-[(3S)-1-benzoylpyrrolidin-3-yl]oxyphenyl]-3-(7-carbamimidoylnaphthalen-2-yl)propanoic acid
• PubChem CID: 139911439
• Molecular Formula: C31H29N3O4
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.22
• IUPAC Name: (2S)-2-[4-[(3S)-1-benzoylpyrrolidin-3-yl]oxyphenyl]-3-(7-carbamimidoylnaphthalen-2-yl)propanoic acid
• SMILES: [H]/N=C(\N)c1ccc2ccc(C[C@H](C(=O)O)c3ccc(O[C@H]4CCN(C(=O)c5ccccc5)C4)cc3)cc2c1
• InChI: InChI=1S/C31H29N3O4/c32-29(33)24-9-8-21-7-6-20(16-25(21)18-24)17-28(31(36)37)22-10-12-26(13-11-22)38-27-14-15-34(19-27)30(35)23-4-2-1-3-5-23/h1-13,16,18,27-28H,14-15,17,19H2,(H3,32,33)(H,36,37)/t27-,28-/m0/s1
• InChIKey: OWQSUOCNHHEZPE-NSOVKSMOSA-N
• XLogP: 4.83
• TPSA: 116.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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)-2-[4-[(3S)-1-benzoylpyrrolidin-3-yl]oxyphenyl]-3-(7-carbamimidoylnaphthalen-2-yl)propanoic acid?

The IUPAC name of (2S)-2-[4-[(3S)-1-benzoylpyrrolidin-3-yl]oxyphenyl]-3-(7-carbamimidoylnaphthalen-2-yl)propanoic acid (CID 139911439) is (2S)-2-[4-[(3S)-1-benzoylpyrrolidin-3-yl]oxyphenyl]-3-(7-carbamimidoylnaphthalen-2-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[4-[(3S)-1-benzoylpyrrolidin-3-yl]oxyphenyl]-3-(7-carbamimidoylnaphthalen-2-yl)propanoic acid?

The canonical SMILES for (2S)-2-[4-[(3S)-1-benzoylpyrrolidin-3-yl]oxyphenyl]-3-(7-carbamimidoylnaphthalen-2-yl)propanoic acid is [H]/N=C(\N)c1ccc2ccc(C[C@H](C(=O)O)c3ccc(O[C@H]4CCN(C(=O)c5ccccc5)C4)cc3)cc2c1.

What is the InChIKey of (2S)-2-[4-[(3S)-1-benzoylpyrrolidin-3-yl]oxyphenyl]-3-(7-carbamimidoylnaphthalen-2-yl)propanoic acid?

The InChIKey is OWQSUOCNHHEZPE-NSOVKSMOSA-N. The full InChI is InChI=1S/C31H29N3O4/c32-29(33)24-9-8-21-7-6-20(16-25(21)18-24)17-28(31(36)37)22-10-12-26(13-11-22)38-27-14-15-34(19-27)30(35)23-4-2-1-3-5-23/h1-13,16,18,27-28H,14-15,17,19H2,(H3,32,33)(H,36,37)/t27-,28-/m0/s1.

What are the key properties of (2S)-2-[4-[(3S)-1-benzoylpyrrolidin-3-yl]oxyphenyl]-3-(7-carbamimidoylnaphthalen-2-yl)propanoic acid?

(2S)-2-[4-[(3S)-1-benzoylpyrrolidin-3-yl]oxyphenyl]-3-(7-carbamimidoylnaphthalen-2-yl)propanoic acid has a molecular weight of 507.59 g/mol, XLogP of 4.83, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[(3S)-1-benzoylpyrrolidin-3-yl]oxyphenyl]-3-(7-carbamimidoylnaphthalen-2-yl)propanoic acid is sourced from PubChem (CID 139911439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).