2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]-5-[[(3S)-4-methyl-1-(phenylmethoxycarbonylamino)pentan-3-yl]carbamoyl]benzoic acid

C37H40N6O7 — CID 139928713

About 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]-5-[[(3S)-4-methyl-1-(phenylmethoxycarbonylamino)pentan-3-yl]carbamoyl]benzoic acid

2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]-5-[[(3S)-4-methyl-1-(phenylmethoxycarbonylamino)pentan-3-yl]carbamoyl]benzoic acid (PubChem CID 139928713) has the molecular formula C37H40N6O7 and a molecular weight of 680.76 g/mol. Its IUPAC name is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]-5-[[(3S)-4-methyl-1-(phenylmethoxycarbonylamino)pentan-3-yl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]-5-[[(3S)-4-methyl-1-(phenylmethoxycarbonylamino)pentan-3-yl]carbamoyl]benzoic acid
• PubChem CID: 139928713
• Molecular Formula: C37H40N6O7
• Molecular Weight: 680.76 g/mol
• Exact Mass: 680.30
• IUPAC Name: 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]-5-[[(3S)-4-methyl-1-(phenylmethoxycarbonylamino)pentan-3-yl]carbamoyl]benzoic acid
• SMILES: [H]/N=C(\N)c1ccc(NC(=O)c2nc(OCC)ccc2-c2ccc(C(=O)N[C@@H](CCNC(=O)OCc3ccccc3)C(C)C)cc2C(=O)O)cc1
• InChI: InChI=1S/C37H40N6O7/c1-4-49-31-17-16-28(32(43-31)35(45)41-26-13-10-24(11-14-26)33(38)39)27-15-12-25(20-29(27)36(46)47)34(44)42-30(22(2)3)18-19-40-37(48)50-21-23-8-6-5-7-9-23/h5-17,20,22,30H,4,18-19,21H2,1-3H3,(H3,38,39)(H,40,48)(H,41,45)(H,42,44)(H,46,47)/t30-/m0/s1
• InChIKey: PGLADAFLPKJRMO-PMERELPUSA-N
• XLogP: 5.45
• TPSA: 205.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.76
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]-5-[[(3S)-4-methyl-1-(phenylmethoxycarbonylamino)pentan-3-yl]carbamoyl]benzoic acid?

The IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]-5-[[(3S)-4-methyl-1-(phenylmethoxycarbonylamino)pentan-3-yl]carbamoyl]benzoic acid (CID 139928713) is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]-5-[[(3S)-4-methyl-1-(phenylmethoxycarbonylamino)pentan-3-yl]carbamoyl]benzoic acid.

What is the SMILES notation for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]-5-[[(3S)-4-methyl-1-(phenylmethoxycarbonylamino)pentan-3-yl]carbamoyl]benzoic acid?

The canonical SMILES for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]-5-[[(3S)-4-methyl-1-(phenylmethoxycarbonylamino)pentan-3-yl]carbamoyl]benzoic acid is [H]/N=C(\N)c1ccc(NC(=O)c2nc(OCC)ccc2-c2ccc(C(=O)N[C@@H](CCNC(=O)OCc3ccccc3)C(C)C)cc2C(=O)O)cc1.

What is the InChIKey of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]-5-[[(3S)-4-methyl-1-(phenylmethoxycarbonylamino)pentan-3-yl]carbamoyl]benzoic acid?

The InChIKey is PGLADAFLPKJRMO-PMERELPUSA-N. The full InChI is InChI=1S/C37H40N6O7/c1-4-49-31-17-16-28(32(43-31)35(45)41-26-13-10-24(11-14-26)33(38)39)27-15-12-25(20-29(27)36(46)47)34(44)42-30(22(2)3)18-19-40-37(48)50-21-23-8-6-5-7-9-23/h5-17,20,22,30H,4,18-19,21H2,1-3H3,(H3,38,39)(H,40,48)(H,41,45)(H,42,44)(H,46,47)/t30-/m0/s1.

What are the key properties of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]-5-[[(3S)-4-methyl-1-(phenylmethoxycarbonylamino)pentan-3-yl]carbamoyl]benzoic acid?

2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]-5-[[(3S)-4-methyl-1-(phenylmethoxycarbonylamino)pentan-3-yl]carbamoyl]benzoic acid has a molecular weight of 680.76 g/mol, XLogP of 5.45, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]-5-[[(3S)-4-methyl-1-(phenylmethoxycarbonylamino)pentan-3-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 139928713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).