benzyl 5-[[(3R)-1-amino-4,4-dimethylpentan-3-yl]carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]benzoate

C36H40N6O5 — CID 59879924

About benzyl 5-[[(3R)-1-amino-4,4-dimethylpentan-3-yl]carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]benzoate

benzyl 5-[[(3R)-1-amino-4,4-dimethylpentan-3-yl]carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]benzoate (PubChem CID 59879924) has the molecular formula C36H40N6O5 and a molecular weight of 636.75 g/mol. Its IUPAC name is benzyl 5-[[(3R)-1-amino-4,4-dimethylpentan-3-yl]carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]benzoate.

Molecular Properties

• Compound Name: benzyl 5-[[(3R)-1-amino-4,4-dimethylpentan-3-yl]carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]benzoate
• PubChem CID: 59879924
• Molecular Formula: C36H40N6O5
• Molecular Weight: 636.75 g/mol
• Exact Mass: 636.31
• IUPAC Name: benzyl 5-[[(3R)-1-amino-4,4-dimethylpentan-3-yl]carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]benzoate
• SMILES: [H]/N=C(\N)c1ccc(NC(=O)c2nc(OC)ccc2-c2ccc(C(=O)N[C@H](CCN)C(C)(C)C)cc2C(=O)OCc2ccccc2)cc1
• InChI: InChI=1S/C36H40N6O5/c1-36(2,3)29(18-19-37)41-33(43)24-12-15-26(28(20-24)35(45)47-21-22-8-6-5-7-9-22)27-16-17-30(46-4)42-31(27)34(44)40-25-13-10-23(11-14-25)32(38)39/h5-17,20,29H,18-19,21,37H2,1-4H3,(H3,38,39)(H,40,44)(H,41,43)/t29-/m1/s1
• InChIKey: UCELHOFYCIZSGN-GDLZYMKVSA-N
• XLogP: 5.14
• TPSA: 182.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.75
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	5
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 benzyl 5-[[(3R)-1-amino-4,4-dimethylpentan-3-yl]carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]benzoate?

The IUPAC name of benzyl 5-[[(3R)-1-amino-4,4-dimethylpentan-3-yl]carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]benzoate (CID 59879924) is benzyl 5-[[(3R)-1-amino-4,4-dimethylpentan-3-yl]carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]benzoate.

What is the SMILES notation for benzyl 5-[[(3R)-1-amino-4,4-dimethylpentan-3-yl]carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]benzoate?

The canonical SMILES for benzyl 5-[[(3R)-1-amino-4,4-dimethylpentan-3-yl]carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]benzoate is [H]/N=C(\N)c1ccc(NC(=O)c2nc(OC)ccc2-c2ccc(C(=O)N[C@H](CCN)C(C)(C)C)cc2C(=O)OCc2ccccc2)cc1.

What is the InChIKey of benzyl 5-[[(3R)-1-amino-4,4-dimethylpentan-3-yl]carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]benzoate?

The InChIKey is UCELHOFYCIZSGN-GDLZYMKVSA-N. The full InChI is InChI=1S/C36H40N6O5/c1-36(2,3)29(18-19-37)41-33(43)24-12-15-26(28(20-24)35(45)47-21-22-8-6-5-7-9-22)27-16-17-30(46-4)42-31(27)34(44)40-25-13-10-23(11-14-25)32(38)39/h5-17,20,29H,18-19,21,37H2,1-4H3,(H3,38,39)(H,40,44)(H,41,43)/t29-/m1/s1.

What are the key properties of benzyl 5-[[(3R)-1-amino-4,4-dimethylpentan-3-yl]carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]benzoate?

benzyl 5-[[(3R)-1-amino-4,4-dimethylpentan-3-yl]carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]benzoate has a molecular weight of 636.75 g/mol, XLogP of 5.14, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 5-[[(3R)-1-amino-4,4-dimethylpentan-3-yl]carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]benzoate is sourced from PubChem (CID 59879924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).